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Number of items at this level: 276.

A

Adjaoud, Omar and Albe, Karsten :
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645419...]
In: Acta Materialia, 168 pp. 393-400. ISSN 13596454
[Article] , (2019)

Adjaoud, Omar and Albe, Karsten :
Microstructure formation of metallic nanoglasses: Insights from molecular dynamics simulations.
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.12.014]
In: Acta Materialia, 145 pp. 322-330. ISSN 13596454
[Article] , (2017)

Azim, M.A. and Gorr, B. and Christ, H.-J. and Lenchuk, O. and Albe, K. and Schliephake, D. and Heilmaier, M. :
Effect of Ti content and nitrogen on the high-temperature oxidation behavior of (Mo,Ti) 5 Si 3.
[Online-Edition: https://doi.org/10.1016/j.intermet.2017.05.023]
In: Intermetallics, 90 pp. 103-112. ISSN 09669795
[Article] , (2017)

Adjaoud, Omar and Albe, Karsten :
Interfaces and interphases in nanoglasses: Surface segregation effects and their implications on structural properties.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2016.05.002]
In: Acta Materialia, 113 pp. 284-292. ISSN 13596454
[Article] , (2016)

Abou-Ras, Daniel and Schmidt, Sebastian S. and Schäfer, Norbert and Kavalakkatt, Jaison and Rissom, Thorsten and Unold, Thomas and Kirchartz, Thomas and Simsek Sanli, Ekin and van Aken, Peter A. and Ramasse, Quentin M. and Kleebe, Hans-Joachim and Azulay, Doron and Balberg, Isaac and Millo, Oded and Cojocaru-Mirédin, Oana and Barragan-Yani, Daniel and Albe, Karsten and Haarstrich, Jakob and Ronning, Carsten :
Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2thin films for solar cells - a review.
[Online-Edition: http://dx.doi.org/10.1002/pssr.201510440]
In: physica status solidi (RRL) - Rapid Research Letters pp. 1-13. ISSN 18626254
[Article] , (2016)

Avchaciov, K. A. and Ritter, Y. and Djurabekova, F. and Nordlund, K. and Albe, K. :
Effect of ion irradiation on structural properties of Cu64Zr36 metallic glass.
[Online-Edition: http://dx.doi.org/10.1016/j.nimb.2014.06.036]
In: Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms, 341 pp. 22-26. ISSN 0168583X
[Article] , (2014)

Albe, Karsten and Ritter, Yvonne and Şopu, Daniel :
Enhancing the plasticity of metallic glasses: Shear band formation, nanocomposites and nanoglasses investigated by molecular dynamics simulations.
[Online-Edition: http://dx.doi.org/10.1016/j.mechmat.2013.06.004]
In: Mechanics of Materials, 67 pp. 94-103. ISSN 01676636
[Article] , (2013)

Avchaciov, K. A. and Ritter, Y. and Djurabekova, F. and Nordlund, K. and Albe, K. :
Controlled softening of Cu64Zr36 metallic glass by ion irradiation.
[Online-Edition: http://dx.doi.org/10.1063/1.4804630]
In: Applied Physics Letters, 102 (18) p. 181910. ISSN 00036951
[Article] , (2013)

Agoston, Peter :
Point defect and surface properties of In2O3 and SnO2: A comparative study by first-principles methods.
[Online-Edition: urn:nbn:de:tuda-tuprints-27811]
TU Darmstadt , Darmstadt
[Ph.D. Thesis], (2011)

Agoston, Peter and Albe, Karsten :
Thermodynamic stability, stoichiometry, and electronic structure of bcc-In2O3 surfaces.
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i4/e045311]
In: Phys. Rev. B, 84 (045311) pp. 1-20.
[Article] , (2011)
Note:

SFB 595 C2

Agoston, Peter and Albe, Karsten :
Disordered reconstructions of the reduced SnO2-(110) surface.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...]
In: Surf. Sci., 605 (7-8) pp. 714-722.
[Article] , (2011)
Note:

SFB 595 C2

Agoston, Peter and Koerber, Christoph and Klein, Andreas and Puska, Martti J. and Nieminen, Risto M. and Albe, Karsten :
Limits for n-type doping in In2O3 and SnO2: A theoretical approach by first-principles calculations using hybrid-functional methodology.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v108/i5/p053511_s1]
In: Journal of Applied Physics, 108 (5) 053511. ISSN 00218979
[Article] , (2010)
Note:

SFB 595 Cooperation C2, D3

Agoston, Peter and Albe, Karsten :
Ab initio modeling of diffusion in indium oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.81.195205]
In: Physical Review B, 81 (19) pp. 195205-11. ISSN 1098-0121
[Article] , (2010)
Note:

SFB 595 C2

Agoston, Peter and Erhart, Paul and Klein, Andreas and Albe, Karsten :
Geometry, electronic structure and thermodynamic stability of intrinsic point defects in indium oxide.
[Online-Edition: http://iopscience.iop.org/0953-8984/21/45/455801/]
In: Journal of Physics: Condensed Matter, 21 (45) pp. 455801-1. ISSN 0953-8984
[Article] , (2009)
Note:

SFB 595 Cooperation C2, D3

Agoston, Peter and Albe, Karsten :
Formation entropies of intrinsic point defects in cubic In2O3 from first-principles density functional theory calculations.
[Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2009/CP/b90028...]
In: Phys. Chem. Chem. Phys., 11 (17) pp. 3226-3232.
[Article] , (2009)
Note:

SFB 595 C2

Albe, Karsten and Nord, J. and Nordlund, K. :
Dynamic charge-transfer bond-order potential for gallium nitride.
[Online-Edition: http://www.tandfonline.com/doi/abs/10.1080/14786430903313708]
In: Philos. Mag., 89 (34-36) pp. 3477-3497.
[Article] , (2009)

Albe, Karsten and Müller, MIchael
Voigt, Axel (ed.) :

Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Multiscale Modeling in Epitaxial Growth. Mini-Workshop at Mathematisches Forschungsinstitut Oberwolfach January 18–24, 2004, 149 (1). Birkhäuser Verlag, Basel , pp. 19-28. ISBN 978-3-7643-7208-8 ISSN 978-3-7643-7208-8
[Book Section] , (2005)

Albe, K. and Weirich, T. E. :
Structure and stability of alpha- and beta-Ti2Se. Electron diffraction versus density-functional theory calculations.
[Online-Edition: http://scripts.iucr.org/cgi-bin/paper?S0108767302018275]
In: Acta Crystal. A, Foundations of Crystallography, 59 (Part 1) pp. 18-21.
[Article] , (2003)

Albe, Karsten and Klein, Andreas :
Density-functional-theory calculations of electronic band structure of single-crystal and single-layer {WS}2.
[Online-Edition: http://prb.aps.org/abstract/PRB/v66/i7/e073413]
In: Phys. Rev. B, 66 (7) 073413-1.
[Article] , (2002)

Albe, K. and Nordlund, K. and Nord, J. and Kuronen, A. :
Modeling of compound semiconductors: Analytical bond-order potential for Ga, As, and GaAs.
[Online-Edition: http://prb.aps.org/abstract/PRB/v66/i3/e035205]
In: Phys. Rev. B, 66 (3) 035205-1.
[Article] , (2002)

Albe, K. and Nordlund, K. and Averback, R. S. :
Modeling the metal-semiconductor interaction: Analytical bond-order potential for platinum-carbon.
[Online-Edition: http://prb.aps.org/abstract/PRB/v65/i19/e195124]
In: Phys. Rev. B, 65 (19) pp. 195124-1.
[Article] , (2002)

Ashkenazy, Y. and Averback, R. S. and Albe, K. :
Nanocluster rotation on {P}t surfaces: twist boundaries.
[Online-Edition: http://prb.aps.org/abstract/PRB/v64/i20/e205409]
In: Phys. Rev. B, 64 (20) p. 205409.
[Article] , (2001)

Albe, Karsten and Benedek, R. and Averback, R. S. and Seidman, D. N. :
Classical interatomic potential for Nb-alumina interfaces.
[Online-Edition: http://dx.doi.org/10.1557/PROC-654-AA4.3.1]
In: 2000 MRS Fall Meeting. In: Materials Research Society: Fall Meeting 2000. - Warendale, PA: MRS, 2001.- (MRS proceedings ; 654).- S. AA4.3.2 , 654 . MRS , Warendale, PA
[Conference or Workshop Item] , (2000)

Albe, K. and Moller, W. :
Modelling of boron nitride: Atomic scale simulations on thin film growth.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0927025697...]
In: Comp. Mat. Sci., 10 (1-4) pp. 111-115.
[Article] , (1998)

Albe, K :
Theoretical study of boron nitride modifications at hydrostatic pressures.
[Online-Edition: http://prb.aps.org/abstract/PRB/v55/i10/p6203_1]
In: Phys. Rev. B, 55 (10) pp. 6203-6210.
[Article] , (1997)

Albe, K. and Möller, W. and Heinig, K.-H. :
Computer simulation and boron nitride.
In: Radiation effects and defects in solids, 141 (1-4) pp. 85-97.
[Article] , (1997)

B

Byggmästar, Jesper and Nagel, Morten and Albe, Karsten and Henriksson, Krister Olof Edvin and Nordlund, Kai Henrik :
Analytical interatomic bond-order potential for simulations of oxygen defects in iron.
[Online-Edition: https://doi.org/10.1088%2F1361-648x%2Fab0931]
In: Journal of Physics: Condensed Matter, 31 (21) p. 215401. ISSN 0953-8984
[Article] , (2019)

Barragan-Yani, Daniel Antonio :
First-principles study of dislocations in Cu(In,Ga)Se2 solar cell absorbers.
[Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8195]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2018)

Belkofsi, R. and Adjaoud, O. and Belabbas, I. :
Pressure induced phase transitions and elastic properties of CaCO3 polymorphs: a density functional theory study.
[Online-Edition: https://doi.org/10.1088/1361-651X/aacbed]
In: Modelling and Simulation in Materials Science and Engineering, 26 (6) 065004. ISSN 0965-0393
[Article] , (2018)

Brink, Tobias and Albe, Karsten :
From metallic glasses to nanocrystals: Molecular dynamics simulations on the crossover from glass-like to grain-boundary-mediated deformation behaviour.
[Online-Edition: https://doi.org/10.1016/j.actamat.2018.06.036]
In: Acta Materialia, 156 pp. 205-214. ISSN 13596454
[Article] , (2018)

Barragan-Yani, D. and Albe, K. :
Influence of Na and Ga on the electrical properties of perfect 60° dislocations in Cu(In, Ga)Se2 thin-film photovoltaic absorbers.
[Online-Edition: https://doi.org/10.1063/1.5026483]
In: Journal of Applied Physics, 123 (16) 165705 (9). ISSN 0021-8979
[Article] , (2018)

Bergmann, S. and Albe, K. and Flegel, E. and Barragan-Yani, D. A. and Wagner, B. :
Anisotropic solid–liquid interface kinetics in silicon: an atomistically informed phase-field model.
[Online-Edition: https://doi.org/10.1088/1361-651X/aa7862]
In: Modelling and Simulation in Materials Science and Engineering, 25 (6) 065015-(1. ISSN 0965-0393
[Article] , (2017)

Barragan-Yani, Daniel and Albe, Karsten :
Atomic and electronic structure of perfect dislocations in the solar absorber materials CuInSe_2 and CuGaSe_2 studied by first-principles calculations.
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.115203]
In: Physical Review B, 95 (11) 115203(11). ISSN 2469-9950
[Article] , (2017)

Brink, Tobias :
Heterogeneities in Metallic Glasses: Atomistic Computer Simulations on the Structure and Mechanical Properties of Copper–Zirconium Alloys and Composites.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/5858]
Technische Universität Darmstadt , Darmstadt
[Ph.D. Thesis], (2016)

Brink, Tobias and Koch, Leonie and Albe, Karsten :
Structural origins of the boson peak in metals: From high-entropy alloys to metallic glasses.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.224203]
In: Physical Review B, 94 (22) 224203(1. ISSN 2469-9950
[Article] , (2016)

Brink, Tobias and Peterlechner, Martin and Rösner, Harald and Albe, Karsten and Wilde, Gerhard :
Influence of Crystalline Nanoprecipitates on Shear-Band Propagation in Cu-Zr-Based Metallic Glasses.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevApplied.5.054005]
In: Physical Review Applied, 5 (5) 054005-(1. ISSN 2331-7019
[Article] , (2016)

Bhat, S. and Wiehl, L. and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, S. and Kroll, P. and Duerrschnabel, Michael and Nishiyama, N. and Kolb, Ute and Albe, K. and Kleebe, Hans-Joachim and Riedel, Ralf :
High Pressure Synthesis of Novel Boron Oxynitride ‘B6N4O3’ with Sphalerite Type Structure.
In: Chemistry of Materials, 27 (17) pp. 5907-5914. ISSN 1520-5002
[Article] , (2015)

Bhat, Shrikant and Wiehl, Leonore and Molina-Luna, Leopoldo and Mugnaioli, Enrico and Lauterbach, Stefan and Sicolo, Sabrina and Kroll, Peter and Duerrschnabel, Michael and Nishiyama, Norimasa and Kolb, Ute and Albe, Karsten and Kleebe, Hans-Joachim and Riedel, Ralf :
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
[Online-Edition: http://dx.doi.org/10.1021/acs.chemmater.5b01706]
In: Chemistry of Materials, 27 (17) pp. 5907-5914. ISSN 0897-4756
[Article] , (2015)

Brink, Tobias and Şopu, Daniel and Albe, Karsten :
Solid-state amorphization of Cu nanolayers embedded in aCu64Zr36glass.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184103]
In: Physical Review B, 91 (18) 184103(1-10). ISSN 1098-0121
[Article] , (2015)

Bünz, Jonas and Brink, Tobias and Tsuchiya, Koichi and Meng, Fanqiang and Wilde, Gerhard and Albe, Karsten :
Low temperature heat capacity of a severely deformed metallic glass.
[Online-Edition: http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.112...]
In: Physical Review Letters, 112 p. 135501.
[Article] , (2014)

Brickmann, Jürgen and Borosch, Thorsten and Albe, Karsten :
Wege zu neuen Einsichten.
In: GIT : Laborfachzeitschrift, 48 p. 474.
[Article] , (2004)

Busse, C. and Polop, C. and Muller, M. and Albe, K. and Linke, U. and Michely, T. :
Stacking-fault nucleation on {I}r(111).
[Online-Edition: http://prl.aps.org/abstract/PRL/v91/i5/e056103]
In: Phys. Rev. Lett., 91 (5) pp. 56103-1.
[Article] , (2003)

C

Clemens, Oliver and Rohrer, Jochen and Nénert, Gwilherm :
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
[Online-Edition: http://doi.org/10.1039/c5dt03141a]
In: Dalton Trans., 45 (1) pp. 156-171. ISSN 1477-9226
[Article] , (2016)

Clemens, Oliver and Gröting, Melanie and Witte, Ralf and Perez-Mato, J. Manuel and Loho, Christoph and Berry, Frank J. and Kruk, Robert and Knight, Kevin S. and Wright, Adrian J. and Hahn, Horst and Slater, Peter R. :
Crystallographic and Magnetic Structure of the Perovskite-Type Compound BaFeO2.5: Unrivaled Complexity in Oxygen Vacancy Ordering.
[Online-Edition: http://dx.doi.org/10.1021/ic402988y]
In: Inorganic Chemistry, 53 (12) pp. 5911-5921. ISSN 0020-1669
[Article] , (2014)

D

Dietrich, Christian and Sadowski, Marcel and Sicolo, Sabrina and Weber, Dominik A. and Sedlmaier, Stefan J. and Weldert, Kai S. and Indris, Sylvio and Albe, Karsten and Janek, Jürgen and Zeier, Wolfgang G. :
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
[Online-Edition: http://doi.org/10.1021/acs.chemmater.6b04175]
In: Chemistry of Materials, 28 (23) pp. 8764-8773. ISSN 0897-4756
[Article] , (2016)

Diehm, P. Manuel and Ágoston, Péter and Albe, Karsten :
Size-Dependent Lattice Expansion in Nanoparticles: Reality or Anomaly?
[Online-Edition: http://dx.doi.org/10.1002/cphc.201200257]
In: ChemPhysChem, 13 (10) pp. 2443-2454. ISSN 14394235
[Article] , (2012)
Note:

SFB 595 C1

E

Eliseev, Eugene A. and Vorotiahin, Ivan S. and Fomichov, Yevhen M. and Glinchuk, Maya D. and Kalinin, Sergei V. and Genenko, Yuri A. and Morozovska, Anna N. :
Defect-driven flexochemical coupling in thin ferroelectric films.
[Online-Edition: https://doi.org/10.1103/PhysRevB.97.024102]
In: Physical Review B, 97 (2) 024102(17). ISSN 2469-9950
[Article] , (2018)

Erhart, Paul and Albe, Karsten :
Dopants and dopant–vacancy complexes in tetragonal lead titanate: A systematic first principles study.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2015.02.029]
In: Computational Materials Science, 103 pp. 224-230. ISSN 09270256
[Article] , (2015)

Erhart, Paul and Träskelin, Petra and Albe, Karsten :
Formation and switching of defect dipoles in acceptor-doped lead titanate: A kinetic model based on first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.024107]
In: Physical Review B, 88 (2) 024107(1-10). ISSN 1098-0121
[Article] , (2013)
Note:

SFB 595 C1

Erhart, Paul and Albe, Karsten :
Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v104/i4/p044315_s1]
In: J. Appl. Phys., 104 (4) 044315-044315-9.
[Article] , (2008)

Eichel, Rüdiger-A. and Erhart, Paul and Träskelin, Petra and Albe, Karsten and Kungl, Hans and Hoffmann, Michael J. :
Defect-Dipole Formation in Copper-Doped PbTiO3 Ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.100.095504]
In: Physical Review Letters, 100 (9) 095504-1. ISSN 0031-9007
[Article] , (2008)
Note:

SFB 595 Cooperation A2, B1, C2

Erhart, Paul and Eichel, Rüdiger-A. and Träskelin, Petra and Albe, Karsten :
Association of oxygen vacancies with impurity metal ions in lead titanate.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.76.174116]
In: Physical review / B, 76 (17) 174116-1-174116-12.
[Article] , (2007)
Note:

SFB 595 Cooperation B1, C1, C2

Erhart, Paul and Albe, Karsten :
Thermodynamics of mono- and di-vacancies in barium titanate.
[Online-Edition: http://dx.doi.org/10.1063/1.2801011]
In: Journal of Applied Physics, 102 (8) 084111-1. ISSN 00218979
[Article] , (2007)
Note:

SFB 595 C1

Erhart, Paul and Klein, Andreas and Egdell, Russell and Albe, Karsten :
Band structure of indium oxide: Indirect versus direct band gap.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.75.153205]
In: Physical Review B, 75 (15) pp. 153205-1. ISSN 1098-0121
[Article] , (2007)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul :
Intrinsic Point Defects in Zinc Oxide: Modeling of Structural, Electronic, Thermodynamic and Kinetic Properties.
[Online-Edition: urn:nbn:de:tuda-tuprints-7266]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2006)

Erhart, Paul and Juslin, Niklas and Goy, Oliver and Nordlund, Kai and Müller, Ralf and Albe, Karsten :
Analytic bond-order potential for atomistic simulations of zinc oxide.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/18/29/003]
In: Journal of Physics: Condensed Matter, 18 (29) pp. 6585-6605. ISSN 0953-8984
[Article] , (2006)
Note:

SFB 595 Cooperation C2, C3

Erhart, Paul and Albe, Karsten and Klein, Andreas :
First-principles study of intrinsic point defects in ZnO: Role of band structure, volume relaxation, and finite-size effects.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.205203]
In: Physical Review B, 73 (20) pp. 205203-1. ISSN 1098-0121
[Article] , (2006)
Note:

SFB 595 Cooperation C2, D3

Erhart, Paul and Albe, Karsten :
First-principles study of migration mechanisms and diffusion of oxygen in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.73.115207]
In: Physical Review B, 73 (11) pp. 115207-1. ISSN 1098-0121
[Article] , (2006)
Note:

SFB 595 C2

Erhart, P. and Albe, K. :
Molecular dynamics simulations of gas phase condensation of silicon carbide nanoparticles.
[Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.200500119/ab...]
In: Adv. Eng. Mat., 7 (10) pp. 937-945.
[Article] , (2005)

Erhart, Paul and Klein, Andreas and Albe, Karsten :
First-principles study of the structure and stability of oxygen defects in zinc oxide.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.72.085213]
In: Physical Review B, 72 (8) 085213-1-085213-7. ISSN 1098-0121
[Article] , (2005)
Note:

SFB 595 Cooperation C2, D3

Erhart, P. and Bringa, E. M. and Kumar, M. and Albe, K. :
Atomistic mechanism of shock-induced void collapse in nanoporous metals.
[Online-Edition: http://prb.aps.org/abstract/PRB/v72/i5/e052104]
In: Phys. Rev. B, 72 (5) 052104-1.
[Article] , (2005)

Erhart, P. and Albe, K. :
Analytical potential for atomistic simulations of silicon, carbon, and silicon carbide.
[Online-Edition: http://prb.aps.org/abstract/PRB/v71/i3/e035211]
In: Phys. Rev. B, 71 (3) 035211-1.
[Article] , (2005)

Erhart, P. and Albe, K. :
The role of thermostats in modeling vapor phase condensation of silicon nanoparticles.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0169433203...]
In: Appl. Surf. Sci., 226 (1-3) pp. 12-18.
[Article] , (2004)

F

Foroughi, A. and Ashuri, H. and Tavakoli, R. and Stoica, M. and Şopu, D. and Eckert, J. :
Structural modification through pressurized sub-Tg annealing of metallic glasses.
[Online-Edition: https://doi.org/10.1063/1.5004058]
In: Journal of Applied Physics, 122 (21) p. 215106. ISSN 0021-8979
[Article] , (2017)

Fingerle, Mathias and Buchheit, Roman and Sicolo, Sabrina and Albe, Karsten and Hausbrand, René :
Reaction and Space Charge Layer Formation at the LiCoO2–LiPON Interface: Insights on Defect Formation and Ion Energy Level Alignment by a Combined Surface Science–Simulation Approach.
[Online-Edition: https://doi.org/10.1021/acs.chemmater.7b00890]
In: Chemistry of Materials, 29 (18) pp. 7675-7685. ISSN 0897-4756
[Article] , (2017)

Flegel, Elke :
Molecular Dynamics Simulations of Liquid Phase Crystallized Silicon.
TU Darmstadt
[Master Thesis] , (2014)

Fähler, Sebastian and Rößler, Ulrich K. and Kastner, Oliver and Eckert, Jürgen and Eggeler, Gunther and Emmerich, Heike and Entel, Peter and Müller, Stefan and Quandt, Eckhard and Albe, Karsten :
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
[Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.201100178/ab...]
In: Advanced Engineering Materials, 14 (1-2) pp. 10-19.
[Article] , (2012)

G

Ghorbani, Elaheh and Erhart, Paul and Albe, Karsten :
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
[Online-Edition: http://dx.doi.org/10.1039/C9TA01629E]
In: Journal of Materials Chemistry A, 7 pp. 7745-7751. ISSN 2050-7488
[Article] , (2019)

Ghorbani, Elaheh and Albe, Karsten :
Role of oxygen and chlorine impurities in β−In2S3 : A first-principles study.
[Online-Edition: https://doi.org/10.1103/PhysRevB.98.205201]
In: Physical Review B, 98 (20) 205201(1-8). ISSN 2469-9950
[Article] , (2018)

Grünebohm, Anna and Ma, Yang-Bin and Marathe, Madhura and Xu, Bai-Xiang and Albe, Karsten and Kalcher, Constanze and Meyer, Kai-Christian and Shvartsman, Vladimir V. and Lupascu, Doru C. and Ederer, Claude :
On the origin of the inverse electrocaloric effect.
In: Energy Technology, 6 (8) pp. 1491-1511. ISSN 2194-4296
[Article] , (2018)

Goel, Saurav and Cross, Graham and Stukowski, Alexander and Gamsjäger, Ernst and Beake, Ben and Agrawal, Anupam :
Designing nanoindentation simulation studies by appropriate indenter choices: Case study on single crystal tungsten.
[Online-Edition: https://doi.org/10.1016/j.commatsci.2018.04.044]
In: Computational Materials Science, 152 pp. 196-210. ISSN 09270256
[Article] , (2018)

Genenko, Yuri A. and Khachaturyan, R. and Schultheiß, Jan and Ossipova, Elena and Daniels, John E. and Koruza, Jurij :
Stochastic multistep polarization switching in ferroelectrics.
[Online-Edition: https://doi.org/10.1103/PhysRevB.97.144101]
In: Physical Review B, 97 (14) p. 144101. ISSN 1098-0121
[Article] , (2018)

Ghorbani, Elaheh and Albe, Karsten :
Intrinsic point defects in β-In2S3 studied by means of hybrid density-functional theory.
[Online-Edition: https://doi.org/10.1063/1.5020376]
In: Journal of Applied Physics, 123 (10) 103103 (1-6). ISSN 0021-8979
[Article] , (2018)

Goel, Saurav and Stukowski, Alexander :
Comment on “Incipient plasticity of diamond during nanoindentation” by C. Xu, C. Liu and H. Wang, RSC Advances, 2017, 7, 36093.
[Online-Edition: https://doi.org/10.1039/c7ra12219e]
In: RSC Advances, 8 (10) pp. 5136-5137. ISSN 2046-2069
[Article] , (2018)

Ghorbani, Elaheh and Albe, Karsten :
Influence of Cu and Na incorporation on the thermodynamic stability and electronic properties of β-In_2S_3.
[Online-Edition: https://doi.org/10.1039/c8tc01341a]
In: Journal of Materials Chemistry C, 6 (27) pp. 7226-7231. ISSN 2050-7526
[Article] , (2018)

Groszewicz, Pedro B. and Gröting, Melanie and Breitzke, Hergen and Jo, Wook and Albe, Karsten and Buntkowsky, Gerd and Rödel, Jürgen :
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
[Online-Edition: http://doi.org/10.1038/srep31739]
In: Scientific Reports, 6 31739 (1-11). ISSN 2045-2322
[Article] , (2016)
Note:

SFB 595

Gassmann, Jürgen and Yampolskii, Sergey V. and Genenko, Yuri A. and Reusch, Thilo C.G. and Klein, Andreas :
Functional Interfaces for Transparent Organic Electronic Devices: Consistent Description of Charge Injection by Combining In Situ XPS and Current Voltage Measurements with Self-Consistent Modeling.
[Online-Edition: http://dx.doi.org/10.1021/acs.jpcc.6b02567]
In: The Journal of Physical Chemistry C, 120 (19) pp. 10466-10475. ISSN 1932-7447
[Article] , (2016)

Goel, Saurav and Kovalchenko, Andrii and Stukowski, Alexander and Cross, Graham :
Influence of microstructure on the cutting behaviour of silicon.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2015.11.046]
In: Acta Materialia, 105 Acta Materialia 105 (2016) (464-478). ISSN 13596454
[Article] , (2016)

Genenko, Yuri A. and Rauh, Hermann and Kurdi, Samer :
Finite-element simulations of hysteretic alternating current losses in a magnetically coated superconducting tubular wire subject to an oscillating transverse magnetic field.
[Online-Edition: http://dx.doi.org/10.1063/1.4922982]
In: Journal of Applied Physics, 117 (24) 243909(1-6). ISSN 0021-8979
[Article] , (2015)

Genenko, Yuri A. and Glaum, Julia and Hoffmann, Michael J. and Albe, Karsten :
Mechanisms of aging and fatigue in ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.003]
In: Materials Science and Engineering: B, 192 pp. 52-82. ISSN 09215107
[Article] , (2015)
Note:

SFB 595 Cooperation C1, C5, D1, T2

Gassmann, Andrea and Yampolskii, Sergey V. and Klein, Andreas and Albe, Karsten and Vilbrandt, Nicole and Pekkola, Oili and Genenko, Yuri A. and Rehahn, Matthias and von Seggern, Heinz :
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.014]
In: Materials Science and Engineering: B, 192 pp. 26-51. ISSN 09215107
[Article] , (2015)
Note:

SFB 595 Cooperation A5, C2, C5, D3, D4

Gröting, Melanie and Albe, Karsten :
Comparative study of A-site order in the lead-free bismuth titanates M1/2Bi1/2TiO3.
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2014.02.017]
In: Journal of Solid State Chemistry, 213 pp. 138-144. ISSN 00224596
[Article] , (2014)
Note:

SFB 595 C1

Genenko, Yuri A. and Hirsch, Ofer and Erhart, Paul :
Surface potential at a ferroelectric grain due to asymmetric screening of depolarization fields.
[Online-Edition: http://dx.doi.org/10.1063/1.4867984]
In: Journal of Applied Physics, 115 (10) p. 104102. ISSN 0021-8979
[Article] , (2014)
Note:

SFB 595 C5

Goel, Saurav and Faisal, Nadimul Haque and Ratia, Vilma and Agrawal, Anupam and Stukowski, Alexander :
Atomistic investigation on the structure–property relationship during thermal spray nanoparticle impact.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2013.12.011]
In: Computational Materials Science, 84 pp. 163-174. ISSN 09270256
[Article] , (2014)

Gröting, Melanie and Albe, Karsten :
Theoretical prediction of morphotropic compositions in Na1/2Bi1/2TiO3-based solid solutions from transition pressures.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.89.054105]
In: Physical Review B, 89 (5) 054105(1-9). ISSN 1098-0121
[Article] , (2014)
Note:

SFB 595 C1

Genenko, Yuri A. and Wehner, Jens and von Seggern, Heinz :
Self-consistent model of polarization switching kinetics in disordered ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1063/1.4818951]
In: Journal of Applied Physics, 114 (8) 084101(1-6). ISSN 00218979
[Article] , (2013)
Note:

SFB 595 Cooperation B7,C5

Goel, Saurav and Stukowski, Alexander and Luo, Xichun and Agrawal, Anupam and Reuben, Robert L. :
Anisotropy of single-crystal 3C–SiC during nanometric cutting.
[Online-Edition: http://dx.doi.org/10.1088/0965-0393/21/6/065004]
In: Modelling and Simulation in Materials Science and Engineering, 21 (6) 065004. ISSN 0965-0393
[Article] , (2013)

Gröting, Melanie :
Ab-initio Calculations of the Relaxor Ferroelectric Na1/2Bi1/2TiO3 and its Solid Solutions.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3481]
TU Darmstadt
[Ph.D. Thesis], (2013)

Gröting, Melanie and Kornev, Igor and Dkhil, Brahim and Albe, Karsten :
Pressure-induced phase transitions and structure of chemically ordered nanoregions in the lead-free relaxor ferroelectric Na_{1/2}Bi_{1/2}TiO_{3}.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.86.134118]
In: Physical Review B, 86 (13) 134118(1-10). ISSN 1098-0121
[Article] , (2012)
Note:

SFB 595 C1

Gröting, Melanie and Hayn, Silke and Albe, Karsten :
Chemical order and local structure of the lead-free relaxor ferroelectric (Na1/2Bi1/2)TiO3.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022459611...]
In: Journal of Solid State Chemistry, 184 (8) pp. 2041-2046.
[Article] , (2011)
Note:

SFB 595 C1

Gross, Dietmar and Müller, Ralf and Müller, Michael and Xu, Bai-Xiang and Albe, Karsten :
On the origin of inhomogeneous stress and strain distributions in single-crystalline metallic nanoparticles.
In: International Journal of Materials Research (formerly Zeitschrift fuer Metallkunde), 102 (6) pp. 743-747. ISSN 18625282
[Article] , (2011)

Genenko, Yuri A. :
Macroscopic electromagnetic properties of superconductor/soft-magnet heteristructures.

[Habilitation] , (2011)

Gan, Yanjie and Kotakoski, J. and Krasheninnikov, A. V. and Nordlund, K. and Banhart, F. :
The diffusion of carbon atoms inside carbon nanotubes.
[Online-Edition: http://iopscience.iop.org/1367-2630/10/2/023022/]
In: New J. Phys., 10 023022-1.
[Article] , (2008)

H

Hang, Tian and Glaum, Julia and Genenko, Yuri A. and Phung, Toan and Hoffman, Mark :
Investigation of partial discharge in piezoelectric ceramics.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2015.09.031]
In: Acta Materialia, 102 pp. 284-291. ISSN 13596454
[Article] , (2016)

Hörmann, Nicolas G. and Gross, Axel and Rohrer, Jochen and Kaghazchi, Payam :
Stabilization of the γ-Sn phase in tin nanoparticles and nanowires.
[Online-Edition: http://dx.doi.org/10.1063/1.4931353]
In: Applied Physics Letters, 107 (12) 123101107 , 123101(1. ISSN 0003-6951
[Article] , (2015)

Hausbrand, René and Cherkashinin, Gennady and Ehrenberg, Helmut and Gröting, Melanie and Albe, Karsten and Hess, Christian and Jaegermann, Wolfram :
Fundamental degradation mechanisms of layered oxide Li-ion battery cathode materials: Methodology, insights and novel approaches.
[Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.11.014]
In: Materials Science and Engineering: B, 192 pp. 3-15. ISSN 09215107
[Article] , (2015)
Note:

SFB 595 Cooperation A3, B4, B8, C1

Hayn, Silke :
First-principles calculations on the structural and thermodynamic stability of (Na1/2Bi1/2,Ba)TiO3 and Pb(Zr,Ti)O3.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3634]
TU Darmstadt , Darmstadt
[Ph.D. Thesis], (2013)

Hohmann, Mareike V. and Ágoston, Péter and Wachau, André and Bayer, Thorsten J. M. and Broetz, Joachim and Albe, Karsten and Klein, Andreas :
Orientation dependent ionization potential of In2O3: A natural source for inhomogeneous barrier formation at electrode interfaces in organic electronics.
[Online-Edition: http://dx.doi.org/10.1088/0953-8984/23/33/334203]
In: Journal of Physics: Condensed Matter, 23 (33) p. 334203. ISSN 0953-8984
[Article] , (2011)
Note:

SFB 595 D3

Hu, X. Y. and Albe, K. and Averback, R. S. :
Molecular-dynamics simulations of energetic {C}-60 impacts on (2x1)-(100) silicon.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v88/i1/p49_s1]
In: J. Appl. Phys., 88 (1) pp. 49-54.
[Article] , (2000)

Hu, X. and Albe, Karsten and Averback, R. S. :
Molecular dynamics simulations of energetic C60 impacts on (2x1)-(100) silicon.
In: Journal of applied physics, 88 p. 49.
[Article] , (2000)

I

Ivanisenko, Yulia and Kübel, Christian and Nandam, Sree Harsha and Wang, Chaomin and Mu, Xiaoke and Adjaoud, Omar and Albe, Karsten and Hahn, Horst :
Structure and Properties of Nanoglasses.
[Online-Edition: https://doi.org/10.1002/adem.201800404]
In: Advanced Engineering Materials 1800404(1-16). ISSN 14381656
[Article] , (2018)

J

Javaid, Farhan and Stukowski, Alexander and Durst, Karsten :
3D Dislocation Structure Evolution in Strontium Titanate: Spherical Indentation Experiments and MD Simulations.
[Online-Edition: https://doi.org/10.1111/jace.14626]
In: Journal of the American Ceramic Society, 100 (3) pp. 1134-1145. ISSN 00027820
[Article] , (2016)

Jarvi, T. T. and Kuronen, A. and Nordlund, K. and Albe, K. :
Damage production in nanoparticles under light ion irradiation.
[Online-Edition: http://prb.aps.org/abstract/PRB/v80/i13/e132101]
In: Phys. Rev. B, 80 (13) pp. 132101-1.
[Article] , (2009)

Jarvi, T. T. and Kuronen, A. and Nordlund, K. and Albe, K. :
Low energy cluster deposition of nanoalloys.
[Online-Edition: https://doi.org/10.1063/1.3225910]
In: J. Appl. Phys., 106 (6) 063516-2.
[Article] , (2009)

Jaervi, T. T. and Pohl, D. and Albe, K. and Rellinghaus, B. and Schultz, L. and Fassbender, J. and Kuronen, A. and Nordlund, K. :
From multiply twinned to fcc nanoparticles via irradiation-induced transient amorphization.
[Online-Edition: http://iopscience.iop.org/0295-5075/85/2/26001/]
In: Europhys. Lett., 85 (2) 26001-p1.
[Article] , (2009)

Jin, Z.-H. and Gumbsch, P. and Albe, K. and Ma, E. and Lu, K. and Gleiter, H. and Hahn, H. :
Interactions between non-screw lattice dislocations and coherent twin boundaries in face-centered cubic metals.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...]
In: Acta Mater., 56 (5) pp. 1126-1135.
[Article] , (2008)

Jarvi, T. T. and Kuronen, A. and Nordlund, K. and Albe, K. :
Structural modification of a multiply twinned nanoparticle by ion irradiation: A molecular dynamics study.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v102/i12/p124304_s1]
In: J. Applied Physics, 102 (12) pp. 124304-2. ISSN 0021-8979
[Article] , (2007)

Jarvi, T. T. and Kuronen, A. and Meinander, K. and Nordlund, K. and Albe, K. :
Contact epitaxy by deposition of Cu, Ag, Au, Pt, and Ni nanoclusters on (100) surfaces: Size limits and mechanisms.
[Online-Edition: http://prb.aps.org/abstract/PRB/v75/i11/e115422]
In: Phys. Rev. B, 75 (11) pp. 115422-1.
[Article] , (2007)

Jin, Z. H. and Gumbsch, P. and Ma, E. and Albe, K. and Lu, K. and Hahn, H. and Gleiter, H. :
The interaction mechanism of screw dislocations with coherent twin boundaries in different face-centred cubic metals.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646205...]
In: Scripta Materialia, 54 (6) pp. 1163-1168.
[Article] , (2006)

Juslin, N. and Erhart, P. and Traskelin, P. and Nord, J. and Henriksson, K. O. E. and Nordlund, K. and Salonen, E. and Albe, K. :
Analytical interatomic potential for modeling nonequilibrium processes in the W-C-H system.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v98/i12/p123520_s1]
In: J. Appl. Phys., 98 (12) pp. 123520-1. ISSN 0021-8979
[Article] , (2005)
Note:

SFB 595 C2

Jager, H. U. and Albe, K. :
Molecular-dynamics simulations of steady-state growth of ion-deposited tetrahedral amorphous carbon films.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v88/i2/p1129_s1]
In: J. Appl. Phys., 88 (2) pp. 1129-1135. ISSN 0021-8979
[Article] , (2000)

K

Kalcher, Constanze :
Creep of Cu-Zr metallic glasses and metallic glass composites: A molecular dynamics study.
[Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8610]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2018)

Khachaturyan, Ruben :
POLARIZATION SWITCHING KINETICS IN FERROELECTRIC CERAMICS.
[Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8572]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2018)

Khachaturyan, R. and Genenko, Y. A. :
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics. II. Impact of crystalline phase symmetries.
[Online-Edition: https://doi.org/10.1103/PhysRevB.98.134106]
In: Physical Review B, 98 (13) 134106 (1-14). ISSN 2469-9950
[Article] , (2018)

Kalcher, Constanze and Brink, Tobias and Rohrer, Jochen and Stukowski, Alexander and Albe, Karsten :
Interface-controlled creep in metallic glass composites.
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.08.058]
In: Acta Materialia, 141 pp. 251-260. ISSN 13596454
[Article] , (2017)

Koch, Leonie and Granberg, Fredric and Brink, Tobias and Utt, Daniel and Albe, Karsten and Djurabekova, Flyura and Nordlund, Kai :
Local segregation versus irradiation effects in high-entropy alloys: Steady-state conditions in a driven system.
[Online-Edition: https://doi.org/10.1063/1.4990950]
In: Journal of Applied Physics, 122 (10) 105106 (1-10). ISSN 0021-8979
[Article] , (2017)

Khachaturyan, Ruben and Wehner, Jens and Genenko, Yuri A. :
Correlated polarization-switching kinetics in bulk polycrystalline ferroelectrics: A self-consistent mesoscopic switching model.
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.054113]
In: Physical Review B, 96 (5) 054113 (1--10). ISSN 2469-9950
[Article] , (2017)

Kalcher, Constanze and Adjaoud, Omar and Rohrer, Jochen and Stukowski, Alexander and Albe, Karsten :
Reinforcement of nanoglasses by interface strengthening.
[Online-Edition: https://doi.org/10.1016/j.scriptamat.2017.08.004]
In: Scripta Materialia, 141 pp. 115-119. ISSN 13596462
[Article] , (2017)

Koch, Leonie and Steiner, Sebastian and Meyer, Kai-Christian and Seo, In-Tae and Albe, Karsten and Frömling, Till :
Ionic conductivity of acceptor doped sodium bismuth titanate: influence of dopants, phase transitions and defect associates.
[Online-Edition: https://doi.org/10.1039/C7TC03031B]
In: Journal of Materials Chemistry C, 5 (35) pp. 8958-8965. ISSN 2050-7526
[Article] , (2017)

Khachaturyan, R. and Zhukov, Sergey and Schultheiß, Jan and Galassi, C. and Reimuth, C. and Koruza, Jurij and Seggern, Heinz von and Genenko, Yuri A. :
Polarization-switching dynamics in bulk ferroelectrics with isometric and oriented anisometric pores.
In: Journal of Physics D: Applied Physics, 50 045303 (1--14). ISSN 0022-3727
[Article] , (2017)

Koch, Leonie :
Computer simulations of ordering effects and dislocation structures in high entropy alloys.
TU Darmstadt , Darmstadt
[Master Thesis] , (2015)

Kalcher, Constanze :
Monte Carlo Simulations of the Electrocaloric Effect in Relaxor Ferroelectrics.
TU Darmstadt
[Master Thesis] , (2014)

Kobler, Aaron and Lohmiller, Jochen and Schäfer, Jonathan and Kerber, Michael and Castrup, Anna and Kashiwar, Ankush and Gruber, Patric A. and Albe, Karsten and Hahn, Horst and Kübel, Christian :
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.64]
In: Beilstein Journal of Nanotechnology, 4 pp. 554-566. ISSN 2190-4286
[Article] , (2013)

Koch, Leonie :
Atomistic Simulation of Shear Localization in Metallic Glasses.
TU Darmstadt , Darmstadt
[Bachelor Thesis] , (2013)

Koerber, Christoph and Wachau, André and Agoston, Peter and Albe, Karsten and Klein, Andreas :
Self-limited oxygen exchange kinetics at SnO2 surfaces.
[Online-Edition: http://pubs.rsc.org/en/Content/ArticleLanding/2011/CP/c0cp01...]
In: Phys. Chem. Chem. Phys., 13 (8) pp. 3223-3226.
[Article] , (2011)
Note:

SFB 595 D3

Kling, Jens and Hayn, Silke and Schmitt, Ljubomira A. and Gröting, Melanie and Kleebe, Hans-Joachim and Albe, Karsten :
A-site occupancy in the lead-free (Bi[sub 1/2]Na[sub 1/2]TiO[sub 3])[sub 0.94]–(BaTiO[sub 3])[sub 0.06] piezoceramic: Combining first-principles study and TEM.
[Online-Edition: http://dx.doi.org/10.1063/1.3437631]
In: Journal of Applied Physics, 107 (11) p. 114113. ISSN 0021-8979
[Article] , (2010)
Note:

SFB 595 Cooperation B3, C1

Körber, Christoph and Ágoston, Péter and Klein, Andreas :
Surface and bulk properties of sputter deposited undoped and Sb-doped SnO2 thin films.
[Online-Edition: http://dx.doi.org/10.1016/j.snb.2009.03.067]
In: Sensors and Actuators B: Chemical, 139 (2) pp. 665-672. ISSN 09254005
[Article] , (2009)
Note:

SFB 595 Cooperation C2, D3

Kotakoski, J. and Albe, K. :
First-principles calculations on solid nitrogen: A comparative study of high-pressure phases.
[Online-Edition: http://prb.aps.org/abstract/PRB/v77/i14/e144109]
In: Phys. Rev. B, 77 (14) p. 144109.
[Article] , (2008)

Krasnochtchekov, P. and Albe, K. and Ashkenazy, Y. and Averback, R. S. :
Molecular-dynamics study of the density scaling of inert gas condensation.
[Online-Edition: http://jcp.aip.org/resource/1/jcpsa6/v123/i15/p154314_s1]
In: J. Chem. Phys., 123 (15) pp. 154314-1. ISSN 0021-9606
[Article] , (2005)

Krasnochtchekov, P. and Albe, K. and Averback, R. S. :
Simulations of the inert gas condensation processes.
In: Z. Metallkde., 94 (10) pp. 1098-1105. ISSN 0044-3093
[Article] , (2003)

L

Levo, Emil and Granberg, Fredric and Utt, Daniel and Albe, Karsten and Nordlund, Kai Henrik and Djurabekova, Flyura :
Radiation stability of nanocrystalline single-phase multicomponent alloys.
[Online-Edition: https://doi.org/10.1557/jmr.2019.19]
In: Journal of Materials Research, 34 (5) pp. 854-866. ISSN 0884-2914
[Article] , (2019)

Los, J. H. and Kroes, J. M. H. and Albe, K. and Gordillo, R. M. and Katsnelson, M. I. and Fasolino, A. :
Extended Tersoff potential for boron nitride: Energetics and elastic properties of pristine and defective h -BN.
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.184108]
In: Physical Review B, 96 (18) 184108-(11). ISSN 2469-9950
[Article] , (2017)

Lepple, Maren and Rohrer, Jochen and Adam, Robert and Cupid, Damian M. and Rafaja, David and Albe, Karsten and Seifert, Hans J. :
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods.
[Online-Edition: https://doi.org/10.3139/146.111560]
In: International Journal of Materials Research, 108 (11) pp. 959-970. ISSN 1862-5282
[Article] , (2017)

Lenchuk, Olena and Rohrer, Jochen and Albe, Karsten :
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
[Online-Edition: http://doi.org/10.1016/j.actamat.2017.05.070]
In: Acta Materialia ISSN 13596454
[Article] , (2017)

Lenchuk, Olena :
DENSITY-FUNCTIONAL THEORY CALCULATIONS OF SOLUTES IN MOLYBDENUM GRAIN BOUNDARIES.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/6671]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2017)

Li, Tao and Sharma, Pankaj and Lipatov, Alexey and Lee, Hyungwoo and Lee, Jung-Woo and Zhuravlev, Mikhail Y. and Paudel, Tula R. and Genenko, Yuri A. and Eom, Chang-Beom and Tsymbal, Evgeny Y. and Sinitskii, Alexander and Gruverman, Alexei :
Polarization-Mediated Modulation of Electronic and Transport Properties of Hybrid MoS_2–BaTiO_3–SrRuO_3 Tunnel Junctions.
[Online-Edition: http://doi.org/10.1021/acs.nanolett.6b04247]
In: Nano Letters, 17 (2) pp. 922-927. ISSN 1530-6984
[Article] , (2017)

Lenchuk, Olena and Rohrer, Jochen and Albe, Karsten :
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
[Online-Edition: http://dx.doi.org/10.1007/s10853-015-9494-y]
In: Journal of Materials Science, 51 pp. 1873-1881. ISSN 0022-2461
[Article] , (2015)

Lenchuk, Olena and Rohrer, Jochen and Albe, Karsten :
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
[Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2014.10.007]
In: Scripta Materialia, 97 pp. 1-4. ISSN 13596462
[Article] , (2015)

Li, Shunyi and Morasch, Jan and Klein, Andreas and Chirila, Christina and Pintilie, Lucian and Jia, Lichao and Ellmer, Klaus and Naderer, Michael and Reichmann, Klaus and Gröting, Melanie and Albe, Karsten :
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428]
In: Physical Review B, 88 (4) 045428. ISSN 1098-0121
[Article] , (2013)
Note:

SFB 595 Cooperation B7, C1

Li, W. N. and Duan, H. L. and Albe, K. and Weissmueller, J. :
Line stress of step edges at crystal surfaces.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0039602811...]
In: Surface Science, 605 (9-10) pp. 947-957.
[Article] , (2011)

Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Gröting, Melanie and Albe, Karsten and Jaegermann, Wolfram and Wolf, Walter :
Structure, Electronic Structure and Defect Formation Energies of LixCo1-yNiyO2 as a Function of x (0<x<1) and y (y = 0, 0.5, 1).
[Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082]
In: Zeitschrift für Physikalische Chemie, 223 (10-11) pp. 1327-1340. ISSN 0942-9352
[Article] , (2009)
Note:

SFB 595 Cooperation A3, C1

M

Morozovska, Anna N. and Eliseev, Eugene A. and Vorotiahin, Ivan S. and Silibin, Maxim V. and Kalinin, Sergei V. and Morozovsky, Nicholas V. :
Control of polarization reversal temperature behavior by surface screening in thin ferroelectric films.
[Online-Edition: https://doi.org/10.1016/j.actamat.2018.08.041]
In: Acta Materialia, 160 pp. 57-71. ISSN 13596454
[Article] , (2018)

Ma, Yangbin and Xu, Bai-Xiang and Albe, Karsten and Grünebohm, Anna :
Tailoring the electrocaloric effect by internal bias fields and field protocols.
In: Physical Review Applied, 10 (2) 024048. ISSN 2331-7019
[Article] , (2018)

Morozovska, Anna N. and Vorotiahin, Ivan S. and Fomichov, Yevhen M. and Scherbakov, Christian M. :
Nanoferroics: State-of-art, gradient-driven couplings and advanced applications (Author’s review).
[Online-Edition: https://doi.org/10.15407/spqeo21.02.139]
In: Semiconductor Physics Quantum Electronics and Optoelectronics, 21 (2) pp. 139-151. ISSN 15608034
[Article] , (2018)

Moradabadi, Ashkan and Kaghazchi, Payam and Rohrer, Jochen and Albe, Karsten :
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
[Online-Edition: https://doi.org/10.1103/PhysRevMaterials.2.015402]
In: Physical Review Materials, 2 (1) 015402 (1-9). ISSN 2475-9953
[Article] , (2018)

Meyer, Kai-Christian and Koch, Leonie and Albe, Karsten :
Phase transformations in the relaxor Na_1/2 Bi_1/2 TiO_3 studied by means of density functional theory calculations.
[Online-Edition: https://doi.org/10.1111/jace.15207]
In: Journal of the American Ceramic Society ISSN 00027820
[Article] , (2017)

Mock, Markus and Albe, Karsten :
Diffusion of yttrium in bcc-iron studied by kinetic Monte Carlo simulations.
[Online-Edition: https://doi.org/10.1016/j.jnucmat.2017.07.021]
In: Journal of Nuclear Materials, 494 pp. 157-164. ISSN 00223115
[Article] , (2017)

Meyer, Kai-Christian and Albe, Karsten :
Influence of phase transitions and defect associates on the oxygen migration in the ion conductor Na_1/2Bi_1/2TiO_3.
[Online-Edition: http://doi.org/10.1039/C6TA10566A]
In: J. Mater. Chem. A, 5 (9) pp. 4368-4375. ISSN 2050-7488
[Article] , (2017)

Ma, Yang-Bin and Molin, Christian and Shvartsman, Vladimir V. and Gebhardt, Sylvia and Lupascu, Doru C. and Albe, Karsten and Xu, Bai-Xiang :
State transition and electrocaloric effect of BaZr_xTi_1-xO_3: Simulation and experiment.
In: J. Appl. Phys., 121 (2) 024103. ISSN 0021-8979
[Article] , (2017)

Meyer, Kai-Christian :
Phase Transformation Kinetics and Oxygen Transport in the Relaxor Ferroelectric Na1/2Bi1/2TiO3 studied by First-Principles Calculations.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/6517]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2017)

Morozovska, Anna N. and Eliseev, Eugene A. and Genenko, Yuri A. and Vorotiahin, Ivan S. and Silibin, Maxim V. and Cao, Ye and Kim, Yunseok and Glinchuk, Maya D. and Kalinin, Sergei V. :
Flexocoupling impact on size effects of piezoresponse and conductance in mixed-type ferroelectric semiconductors under applied pressure.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.174101]
In: Physical Review B, 94 (17) 174101(1. ISSN 2469-9950
[Article] , (2016)

Ma, Yang-Bin and Grünebohm, Anna and Meyer, Kai-Christian and Albe, Karsten and Xu, Bai-Xiang :
Positive and negative electrocaloric effect in BaTiO3 in the presence of defect dipoles.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.094113]
In: Physical Review B, 94 (9) 094113. ISSN 2469-9950
[Article] , (2016)

Ma, Yang-Bin and Novak, Nikola and Koruza, Jurij and Yang, Tongqing and Albe, Karsten and Xu, Bai-Xiang :
Enhanced electrocaloric cooling in ferroelectric single crystals by electric field reversal.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.94.100104]
In: Physical Review B, 94 (10) 100104 (1. ISSN 2469-9950
[Article] , (2016)

Moradabadi, Ashkan and Kaghazchi, Payam :
Thermodynamics and kinetics of defects in Li2S.
[Online-Edition: http://dx.doi.org/10.1063/1.4952434]
In: Applied Physics Letters, 108 (21) p. 213906. ISSN 0003-6951
[Article] , (2016)

Mackenchery, Karoon and Valisetty, Ramakrishna R. and Namburu, Raju R. and Stukowski, Alexander and Rajendran, Arunachalam M. and Dongare, Avinash M. :
Dislocation evolution and peak spall strengths in single crystal and nanocrystalline Cu.
[Online-Edition: http://dx.doi.org/10.1063/1.4939867]
In: Journal of Applied Physics, 119 (4) 044301-1. ISSN 0021-8979
[Article] , (2016)

Ma, Yang-Bin and Albe, Karsten and Xu, Bai-Xiang :
Monte Carlo simulations of the electrocaloric effect in relaxor ferroelectrics.
IEEE Proceedings of the 2015 IEEE International Symposium on Application of Ferroelectrics (ISAF)
[Conference or Workshop Item] , (2015)

Meyer, Kai-Christian and Gröting, Melanie and Albe, Karsten :
Octahedral tilt transitions in the relaxor ferroelectric Na1/2Bi1/2TiO3.
[Online-Edition: http://dx.doi.org/10.1016/j.jssc.2015.03.023]
In: Journal of Solid State Chemistry, 227 pp. 117-122. ISSN 00224596
[Article] , (2015)

Ma, Yang-Bin and Albe, Karsten and Xu, Bai-Xiang :
Lattice-based Monte Carlo simulations of the electrocaloric effect in ferroelectrics and relaxor ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.91.184108]
In: Physical Review B, 91 (18) 184108(1-13).
[Article] , (2015)

Mock, Markus :
Analytical Bond-Order Potential for α- and ß-Tin.
TU Darmstadt
[Master Thesis] , (2014)

Ma, G. T. and Rauh, H. :
Thermo-electromagnetic properties of a magnetically shielded superconductor strip: theoretical foundations and numerical simulations.
[Online-Edition: http://dx.doi.org/10.1088/0953-2048/26/10/105001]
In: Superconductor Science and Technology, 26 (10) p. 105001. ISSN 0953-2048
[Article] , (2013)

Ma, Yanming and Oganov, Artem R. and Li, Zhenwei and Xie, Yu and Kotakoski, Jani :
Novel High Pressure Structures of Polymeric Nitrogen.
[Online-Edition: http://prl.aps.org/abstract/PRL/v102/i6/e065501]
In: Phys. Rev. Lett., 102 (6) 065501-1.
[Article] , (2009)

Mueller, Michael and Albe, Karsten :
Structural stability of multiply twinned FePt nanoparticles.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...]
In: Acta Materialia, 55 (19) pp. 6617-6626.
[Article] , (2007)

Mueller, Michael and Erhart, Paul and Albe, Karsten :
Thermodynamics of L1(0) ordering in FePt nanoparticles studied by Monte Carlo simulations based on an analytic bond-order potential.
[Online-Edition: http://prb.aps.org/abstract/PRB/v76/i15/e155412]
In: Phys. Rev. B, 76 (15)
[Article] , (2007)

Mueller, Michael and Erhart, Paul and Albe, Karsten :
Analytic bond-order potential for bcc and fcc iron - comparison with established embedded-atom method potentials.
[Online-Edition: http://iopscience.iop.org/0953-8984/19/32/326220/]
In: J. Phys.: Condens. Mater., 19 (32) 326220-1-326220-23.
[Article] , (2007)
Note:

SFB 595 C2

Mueller, Michael and Albe, Karsten :
Concentration of thermal vacancies in metallic nanoparticles.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645407...]
In: Acta Materialia, 55 (9) pp. 3237-3244.
[Article] , (2007)

Müller, MIchael :
Atomistic Computer Simulations of FePt Nanoparticles.
[Online-Edition: urn:nbn:de:tuda-tuprints-7848]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2007)

Muller, M. and Albe, K. :
Lattice Monte Carlo simulations of FePt nanoparticles: Influence of size, composition, and surface segregation on order-disorder phenomena.
[Online-Edition: http://prb.aps.org/abstract/PRB/v72/i9/e094203]
In: Phys. Rev. B, 72 (9) 094203-1.
[Article] , (2005)

Muller, M. and Albe, K. and Busse, C. and Thoma, A. and Michely, T. :
Island shapes, island densities, and stacking-fault formation on Ir(III): Kinetic Monte Carlo simulations and experiments.
In: Phys. Rev. B, 71 (7) 075407-1. ISSN 1098-0121
[Article] , (2005)

Müller, MIchael and Albe, Karsten :
Monte Carlo Simulations of thermodynamic properties of FePt nanoparticles.
In: Materials Research Society Spring Meeting <San Francisco,2005> .
[Conference or Workshop Item] , (2005)

Mayr, S. G. and Ashkenazy, Y. and Albe, K. and Averback, R. S. :
Mechanisms of radiation-induced viscous flow: Role of point defects.
[Online-Edition: http://prl.aps.org/abstract/PRL/v90/i5/e055505]
In: Phys. Rev. Lett., 90 (5) 055505-1.
[Article] , (2003)

N

Nowroozi, Mohammad Ali and Ivlev, Sergei and Rohrer, Jochen and Clemens, Oliver :
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
[Online-Edition: https://doi.org/10.1039/c7ta09427b]
In: Journal of Materials Chemistry A, 6 (11) pp. 4658-4669. ISSN 2050-7488
[Article] , (2018)

Ngô, B.-N. D. and Roschning, B. and Albe, K. and Weissmüller, J. and Markmann, J. :
On the origin of the anomalous compliance of dealloying-derived nanoporous gold.
[Online-Edition: https://doi.org/10.1016/j.scriptamat.2016.11.006]
In: Scripta Materialia, 130 pp. 74-77. ISSN 13596462
[Article] , (2017)

Nowroozi, Mohammad Ali and Wissel, Kerstin and Rohrer, Jochen and Munnangi, Anji Reddy and Clemens, Oliver :
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
[Online-Edition: https://doi.org/10.1021/acs.chemmater.6b05075]
In: Chemistry of Materials, 29 (8) pp. 3441-3453. ISSN 0897-4756
[Article] , (2017)

Ngô, Bao-Nam Dinh and Stukowski, Alexander and Mameka, Nadiia and Markmann, Jürgen and Albe, Karsten and Weissmüller, Jörg :
Anomalous compliance and early yielding of nanoporous gold.
In: Acta Materialia, 93 pp. 144-155.
[Article] , (2015)

Nikolaenko, Y. M. and Kuzovlev, Y. E. and Medvedev, Y. V. and Mezin, N. I. and Fasel, C. and Gurlo, A. and Schlicker, L. and Bayer, T. J. M. and Genenko, Y. A. :
Macro- and microscopic properties of strontium doped indium oxide.
[Online-Edition: http://dx.doi.org/10.1063/1.4891216]
In: Journal of Applied Physics, 116 (4) 043704. ISSN 0021-8979
[Article] , (2014)
Note:

SFB 595 Cooperation A4, C5, D3

Neumann, Frederik and Genenko, Yuri A. and Schmechel, Roland and Seggern, Heinz von :
The role of diffusion on SCLC transport in double injection devices.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0379677905...]
In: Synthetic metals, 150 (3) pp. 291-296.
[Article] , (2005)
Note:

SFB 595 Cooperation C5, D4

Nordlund, K. and Krasheninnikov, A. and Juslin, N. and Nord, J. and Albe, K. :
Structure and stability of non-molecular nitrogen at ambient pressure.
[Online-Edition: http://iopscience.iop.org/0295-5075/65/3/400/]
In: Europhys. Lett., 65 (3) pp. 400-406.
[Article] , (2004)

Nordlund, K. and Nord, J. and Krasheninnikov, A. V. and Albe, Karsten :
Atomic-scale simulations of radiation effects in GaN and carbon nanotubes.
In: MRS proceedings, 792 R6.6.
[Article] , (2004)

Nord, J. and Albe, K. and Erhart, P. and Nordlund, K. :
Modelling of compound semiconductors: analytical bond-order potential for gallium, nitrogen and gallium nitride.
[Online-Edition: http://iopscience.iop.org/0953-8984/15/32/324/]
In: J. Phys.: Condens. Matter., 15 (32) pp. 5649-5662.
[Article] , (2003)
Note:

SFB 595 C2

Nord, J. and Nordlund, K. and Keinonen, J. and Albe, K. :
Molecular dynamics study of defect formation in GaN cascades.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0168583X02...]
In: Nucl. Instr. Meth. B, 202 pp. 93-99. ISSN 0168-583X
[Article] , (2003)

P

Perera, Delwin and Rohrer, Jochen :
Structure sensitivity of electronic transport across graphene grain boundaries.
[Online-Edition: https://doi.org/10.1103/PhysRevB.98.155432]
In: Physical Review B, 98 (15) 155432 (1-7). ISSN 2469-9950
[Article] , (2018)

Peng, Chuan-Xiao and Şopu, Daniel and Song, Kai-Kai and Zhang, Zhen-Ting and Wang, Li and Eckert, Jürgen :
Bond length deviation in CuZr metallic glasses.
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.174112]
In: Physical Review B, 96 (17) 174112 (8). ISSN 2469-9950
[Article] , (2017)

Pforr, Florian and Meyer, Kai-Christian and Major, Marton and Albe, Karsten and Donner, Wolfgang and Stuhr, Uwe and Ivanov, Alexandre :
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na_1/2Bi_1/2TiO_3−0.036BaTi_O3.
[Online-Edition: https://doi.org/10.1103/PhysRevB.96.184107]
In: Physical Review B, 96 (18) ISSN 2469-9950
[Article] , (2017)

Perera, Delwin :
Influence of hydrogen on the electronic structure of grain boundaries in graphene.
TU Darmstadt , Darmstadt
[Master Thesis] , (2017)

Peña-Roche, J. and Genenko, Y. A. and Badía-Majós, A. :
Magnetic invisibility of the magnetically coated type-II superconductor in partially penetrated state.
[Online-Edition: http://doi.org/10.1063/1.4961672]
In: Applied Physics Letters, 109 (9) 092601 (1. ISSN 0003-6951
[Article] , (2016)

Perera, Delwin :
Density functional theory calculations on tilt grain boundaries in graphene.
TU Darmstadt , Darmstadt
[Bachelor Thesis] , (2015)

Pohl, Johan and Albe, Karsten :
Intrinsic point defects in CuInSe_{2} and CuGaSe_{2} as seen via screened-exchange hybrid density functional theory.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevB.87.245203]
In: Physical Review B, 87 (24) 245203-(16). ISSN 1098-0121
[Article] , (2013)

Pohl, Johan :
Structure and properties of defects in photovoltaics absorber material: Atomic scale computer simulations of Si and Cu(In,Ga)Se2.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3497]
TU Darmstadt , Darmstadt
[Ph.D. Thesis], (2013)

Pohl, Johan and Stahl, Christian and Albe, Karsten :
Size-dependent phase diagrams of metallic alloys: A Monte Carlo simulation study on order-disorder transitions in Pt-Rh nanoparticles.
[Online-Edition: http://www.beilstein-journals.org/bjnano/single/articleFullT...]
In: Beilstein Journal of Nanotechnology, 3 pp. 1-11.
[Article] , (2012)

Pohl, Johan and Albe, Karsten :
ERRATUM: "Thermodynamics and kinetics of the copper vacancy in CuInSe, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory".
[Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1]
In: J. Appl. Phys., 110 (10) 109905-1-109905-2.
[Article] , (2011)

Pohl, Johan and Klein, Andreas and Albe, Karsten :
Role of copper interstitials in CuInSe2: First-principles calculations.
[Online-Edition: http://prb.aps.org/abstract/PRB/v84/i12/e121201]
In: Physical Review B, 84 (12) p. 121201. ISSN 1098-0121
[Article] , (2011)

Pohl, Johan and Albe, Karsten :
Void formation in melt-grown silicon studied by molecular dynamics simulations: From grown-in faulted dislocation loops to vacancy clusters.
[Online-Edition: http://apl.aip.org/resource/1/applab/v99/i8/p081910_s1]
In: App. Phys. Lett., 99 (8) 081910.
[Article] , (2011)

Pohl, Johan and Albe, Karsten :
Thermodynamics and kinetics of the copper vacancy in CuInSe2, CuGaSe2, CuInS2, and CuGaS2 from screened-exchange hybrid density functional theory.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v110/i10/p109905_s1]
In: J. Appl. Phys., 108 (2) pp. 109905-1. ISSN 0021-8979
[Article] , (2010)

Pohl, Johan and Mueller, Michael and Seidl, Albrecht and Albe, Karsten :
Formation of parallel (111) twin boundaries in silicon growth from the melt explained by molecular dynamics simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0022024809...]
In: J. Cryst. Growth, 312 (8) pp. 1411-1415.
[Article] , (2010)

Pohl, Johan and Albe, Karsten :
Phase equilibria and ordering in solid Pt-Rh calculated by means of a refined bond-order simulation mixing model.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645409...]
In: Acta Materialia, 57 (14) pp. 4140-4147.
[Article] , (2009)

R

Rohrer, Jochen and Vrankovic, Dragoljub and Cupid, Damian and Riedel, Ralf and Seifert, Hans J. and Albe, Karsten and Graczyk-Zajac, Magdalena :
Si- and Sn-containing SiOCN-based nanocomposites as anode materials for lithium ion batteries: synthesis, thermodynamic characterization and modeling.
[Online-Edition: https://doi.org/10.3139/146.111517]
In: International Journal of Materials Research, 108 (11) pp. 920-932. ISSN 1862-5282
[Article] , (2017)

Ranecky, S. T. and Watanabe, H. and Ogawa, J. and Oka, T. and Gölden, D. and Alff, L. and Genenko, Y. A. :
Experimental and theoretical study of AC losses in variable asymmetrical magnetic environments.
[Online-Edition: https://doi.org/10.1088/1361-6668/aa73bc]
In: Superconductor Science and Technology, 30 (8) 085005. ISSN 0953-2048
[Article] , (2017)

Rohrer, Jochen and Moradabadi, Ashkan and Albe, Karsten and Kaghazchi, Payam :
On the origin of anisotropic lithiation of silicon.
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2015.05.057]
In: Journal of Power Sources, 293 pp. 221-227. ISSN 03787753
[Article] , (2015)

Ruestes, C. J. and Stukowski, A. and Tang, Y. and Tramontina, D. R. and Erhart, P. and Remington, B. A. and Urbassek, H. M. and Meyers, M. A. and Bringa, E. M. :
Atomistic simulation of tantalum nanoindentation: Effects of indenter diameter, penetration velocity, and interatomic potentials on defect mechanisms and evolution.
[Online-Edition: http://dx.doi.org/10.1016/j.msea.2014.07.001]
In: Materials Science and Engineering: A, 613 pp. 390-403. ISSN 09215093
[Article] , (2014)

Ruestes, C. J. and Bringa, E. M. and Stukowski, A. and Rodríguez Nieva, J. F. and Tang, Y. and Meyers, M. A. :
Plastic deformation of a porous bcc metal containing nanometer sized voids.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2014.02.047]
In: Computational Materials Science, 88 pp. 92-102. ISSN 09270256
[Article] , (2014)

Rohrer, Jochen and Kaghazchi, Payam :
Structure Sensitivity in the Decomposition of Ethylene Carbonate on Si Anodes.
[Online-Edition: http://dx.doi.org/10.1002/cphc.201402456]
In: ChemPhysChem n/a-n/a. ISSN 14394235
[Article] , (2014)

Rauh, H. and Ma, G. T. :
Hysteretic ac loss of a superconductor strip subject to an oscillating transverse magnetic field: Geometrical and electromagnetic effects.
[Online-Edition: http://dx.doi.org/10.1063/1.4827176]
In: Journal of Applied Physics, 114 (19) p. 193902. ISSN 00218979
[Article] , (2013)

Rohrer, Jochen and Albe, Karsten :
Insights into Degradation of Si Anodes from First-Principle Calculations.
[Online-Edition: http://dx.doi.org/10.1021/jp401379d]
In: The Journal of Physical Chemistry C, 117 (37) pp. 18796-18803. ISSN 1932-7447
[Article] , (2013)

Ruiz, H. S. and Badía-Majós, A. and Genenko, Yuri A. and Yampolskii, Sergey V. :
Strong Localization of the Density of Power Losses in Type-II Superconducting Wires.
[Online-Edition: http://dx.doi.org/10.1109/TASC.2012.2232695]
In: IEEE Transactions on Applied Superconductivity, 23 (3) p. 8000404. ISSN 1051-8223
[Article] , (2013)

Ritter, Yvonne and Albe, Karsten :
Chemical and topological order in shear bands of Cu64Zr36 and Cu36Zr64 glasses.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v111/i10/p103527_s1]
In: J. Appl. Phys., 111 (10) p. 103527. ISSN 0021-8979
[Article] , (2012)

Ruiz, H. S. and Badía-Majós, A. and Genenko, Yuri A. and Rauh, Hermann and Yampolskii, Sergey V. :
Superconducting wire subject to synchronous oscillating excitations: Power dissipation, magnetic response, and low-pass filtering.
[Online-Edition: http://dx.doi.org/10.1063/1.3693614]
In: Appl. Phys. Lett., 100 (11) pp. 112602-1.
[Article] , (2012)

Ritter, Yvonne :
Molecular Dynamics Simulations of Structure-Property Relationships in Cu-Zr Metallic Glasses.
[Online-Edition: urn:nbn:de:tuda-tuprints-28685]
TU Darmstadt , Darmstadt
[Ph.D. Thesis], (2011)

Ritter, Yvonne and Albe, Karsten :
Thermal annealing of shear bands in deformed metallic glasses: Recovery mechanisms in Cu64/Zr36/studied by molecular dynamics simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Materialia, 59 (18) pp. 7082-7094.
[Article] , (2011)

Ritter, Yvonne and Sopu, Daniel and Gleiter, Herbert and Albe, Karsten :
Structure, stability and mechanical properties of internal interfaces in Cu64Zr36 nanoglasses studied by MD simulations.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Materialia, 59 (17) pp. 6588-6593.
[Article] , (2011)

S

Stein, Peter and Moradabadi, Ashkan and Diehm, P. Manuel and Xu, Bai-Xiang and Albe, Karsten :
The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles.
In: Acta Materialia, 159 pp. 225-240. ISSN 13596454
[Article] , (2018)

Stukowski, Alexander
Andreoni, Wanda and Yip, Sidney (eds.) :

Dislocation Analysis Tool for Atomistic Simulations.
[Online-Edition: https://doi.org/10.1007/978-3-319-42913-7]
In: Handbook of Materials Modeling. Springer , pp. 1-14. ISBN 978-3-319-42913-7
[Book Section] , (2018)

Sopu, D. and Albe, K. and Eckert, J. :
Metallic glass nanolaminates with shape memory alloys.
[Online-Edition: https://doi.org/10.1016/j.actamat.2018.08.034]
In: Acta Materialia, 159 pp. 344-351. ISSN 13596454
[Article] , (2018)

Sadowski, Marcel and Sicolo, Sabrina and Albe, Karsten :
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
[Online-Edition: https://doi.org/10.1016/j.ssi.2018.01.047]
In: Solid State Ionics, 319 pp. 53-60. ISSN 01672738
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Sicolo, Sabrina and Kalcher, Constanze and Sedlmaier, Stefan J. and Janek, Jürgen and Albe, Karsten :
Diffusion mechanism in the superionic conductor Li 4 PS 4 I studied by first-principles calculations.
[Online-Edition: https://doi.org/10.1016/j.ssi.2018.01.046]
In: Solid State Ionics, 319 pp. 83-91. ISSN 01672738
[Article] , (2018) (Submitted)

Scudino, Sergio and Şopu, Daniel :
Strain Distribution Across an Individual Shear Band in Real and Simulated Metallic Glasses.
[Online-Edition: https://doi.org/10.1021/acs.nanolett.7b04816]
In: Nano Letters ISSN 1530-6984
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Sadowski, Marcel :
Ab-initio calculations of structure and properties of lithium thiophosphates (V2).
TU Darmstadt , Darmstadt
[Master Thesis] , (2017)

Simsek Sanli, E. and Barragan-Yani, D. and Ramasse, Q. M. and Albe, K. and Mainz, R. and Abou-Ras, D. and Weber, A. and Kleebe, Hans-Joachim and van Aken, Peter A. :
Point defect segregation and its role in the detrimental nature of Frank partials in Cu(In,Ga)Se_2 thin-film absorbers.
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.195209]
In: Physical Review B, 95 (19) 195209 (6). ISSN 2469-9950
[Article] , (2017)

Stukowski, Alexander and Fransson, Erik and Mock, Markus and Erhart, Paul :
Atomicrex—a general purpose tool for the construction of atomic interaction models.
[Online-Edition: http://doi.org/10.1088/1361-651X/aa6ecf]
In: Modelling and Simulation in Materials Science and Engineering, 25 (5) 055003 (1-9). ISSN 0965-0393
[Article] , (2017)

Sicolo, Sabrina and Fingerle, Mathias and Hausbrand, René and Albe, Karsten :
Interfacial instability of amorphous LiPON against lithium: A combined Density Functional Theory and spectroscopic study.
[Online-Edition: http://doi.org/10.1016/j.jpowsour.2017.04.005]
In: Journal of Power Sources, 354 pp. 124-133. ISSN 03787753
[Article] , (2017)

Sicolo, Sabrina and Albe, Karsten :
First-principles calculations on structure and properties of amorphous Li5P4O8N3 (LiPON).
[Online-Edition: http://dx.doi.org/10.1016/j.jpowsour.2016.09.059]
In: Journal of Power Sources, 331 pp. 382-390. ISSN 03787753
[Article] , (2016) (Submitted)

Stukowski, Alexander :
Visualization and Analysis Strategies for Atomistic Simulations.
[Online-Edition: http://dx.doi.org/10.1007/978-3-319-33480-6_10]
In: Multiscale Materials Modeling for Nanomechanics. Springer International Publishing , pp. 317-336. ISBN 978-3-319-33478-3 ISSN 0933-033X
[Book Section] , (2016)

Stukowski, Alexander :
A triangulation-based method to identify dislocations in atomistic models.
[Online-Edition: http://dx.doi.org/10.1016/j.jmps.2014.06.009]
In: Journal of the Mechanics and Physics of Solids, 70 pp. 314-319. ISSN 00225096
[Article] , (2014)

Stukowski, Alexander :
Computational Analysis Methods in Atomistic Modeling of Crystals.
[Online-Edition: http://dx.doi.org/10.1007/s11837-013-0827-5]
In: JOM, 66 (3) pp. 399-407. ISSN 1047-4838
[Article] , (2014)

Schäfer, Jonathan and Albe, Karsten :
Plasticity of nanocrystalline alloys with chemical order: on the strength and ductility of nanocrystalline Ni–Fe.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.63]
In: Beilstein Journal of Nanotechnology, 4 pp. 542-553. ISSN 2190-4286
[Article] , (2013)

Schäfer, Jonathan :
Atomistic simulations of plasticity in nanocrystalline alloys.
[Online-Edition: http://tuprints.ulb.tu-darmstadt.de/3354]
TU Darmstadt , Darmstadt
[Ph.D. Thesis], (2013)

Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten :
On the hierarchy of deformation processes in nanocrystalline alloys: Grain boundary mediated plasticity vs. dislocation slip.
[Online-Edition: http://dx.doi.org/10.1063/1.4821763]
In: Journal of Applied Physics, 114 (14) p. 143501. ISSN 00218979
[Article] , (2013)

Schäfer, Jonathan and Albe, Karsten :
Competing deformation mechanisms in nanocrystalline metals and alloys: Coupled motion versus grain boundary sliding.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2012.07.044]
In: Acta Materialia, 60 (17) pp. 6076-6085.
[Article] , (2012)

Simon, Daniel :
Deformation mechanisms in nanocrystalline cooper: Molecular dynamics simulations on the influence of strain rate and temperature.
TU Darmstadt , Darmstadt
[Bachelor Thesis] , (2012)

Schäfer, Jonathan and Ashkenazy, Yinon and Albe, Karsten and Averback, Robert S. :
Effect of solute segregation on thermal creep in dilute nanocyrstalline Cu alloys.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0921509312...]
In: Materials Science and Engineering A, 546 (307) pp. 307-313.
[Article] , (2012)

Schäfer, Jonathan and Albe, Karsten :
Influence of solutes on the competition between mesoscopic grain boundary sliding and coupled grain boundary motion.
[Online-Edition: http://dx.doi.org/10.1016/j.scriptamat.2011.11.031]
In: Scripta Materialia, 66 (5) pp. 315-317.
[Article] , (2012)

Sopu, Daniel :
Molecular Dynamics Simulations of Metallic Nanoglasses.
[Online-Edition: urn:nbn:de:tuda-tuprints-28453]
TU Darmstadt
[Ph.D. Thesis], (2011)

Sopu, Daniel and Kotakoski, Jani and Albe, Karsten :
Finite-size effects in the phonon density of states of nanostructured germanium: A comparative study of nanoparticles, nanocrystals, nanoglasses, and bulk phases.
[Online-Edition: http://prb.aps.org/abstract/PRB/v83/i24/e245416]
In: Physical Review B, 83 (24) p. 245416.
[Article] , (2011)

Schäfer, Jonathan and Stukowski, Alexander and Albe, Karsten :
Plastic deformation of nanocrystalline Pd-Au alloys: On the interplay of grain boundary solute segregation, fault energies and grain size.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645411...]
In: Acta Mater., 59 (8) pp. 2957-2968.
[Article] , (2011)

Sopu, D. and Ritter, Y. and Gleiter, H. and Albe, K. :
Deformation behavior of bulk and nanostructured metallic glasses studied via molecular dynamics simulations.
[Online-Edition: http://prb.aps.org/abstract/PRB/v83/i10/e100202]
In: Phys. Rev. B, 83 (10) pp. 100202-4.
[Article] , (2011)

Stukowski, A. and Albe, K. and Farkas, D. :
Nanotwinned fcc metals: Strengthening versus softening mechanisms.
[Online-Edition: http://prb.aps.org/abstract/PRB/v82/i22/e224103]
In: Phys. Rev. B, 82 (22) p. 224103.
[Article] , (2010)

Stukowski, Alexander and Albe, Karsten :
Extracting dislocations and non-dislocation crystal defects from atomistic simulation data.
[Online-Edition: http://iopscience.iop.org/0965-0393/18/8/085001/]
In: Mod. Sim. Mat. Sci. Eng., 18 (8) 085001-13.
[Article] , (2010)

Suffner, Jens and Agoston, Peter and Kling, Jens and Hahn, Horst :
Chemical vapor synthesis of fluorine-doped SnO2 (FTO) nanoparticles.
[Online-Edition: http://www.springerlink.com/content/n33036978k770mm8/]
In: J. Nanoparticle Res., 12 (7) pp. 2579-2588. ISSN 1388-0764
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Stukowski, Alexander :
Atomic-scale modeling of nanostructured metals and alloys.
[Online-Edition: urn:nbn:de:tuda-tuprints-22391]
Institut für Materialwissenschaft, TU Darmstadt
[Ph.D. Thesis], (1010)

Stukowski, Alexander and Albe, Karsten :
Dislocation detection algorithm for atomistic simulations.
[Online-Edition: http://iopscience.iop.org/0965-0393/18/2/025016/]
In: Mod. Sim. Mat. Sci. Eng., 18 (2) 025016-15.
[Article] , (2010)

Sopu, D. and Albe, K. and Ritter, Y. and Gleiter, H. :
From nanoglasses to bulk massive glasses.
[Online-Edition: http://apl.aip.org/resource/1/applab/v94/i19/p191911_s1]
In: Appl. Phys. Lett., 94 (19) pp. 191911-2. ISSN 0003-6951
[Article] , (2009)

Stukowski, A. and Markmann, J. and Weissmueller, J. and Albe, K. :
Atomistic origin of microstrain broadening in diffraction data of nanocrystalline solids.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645408...]
In: Acta Materialia, 57 (5) pp. 1648-1654.
[Article] , (2009)

T

Trushin, O. and Maras, E. and Stukowski, A. and Granato, E. and Ying, S. C. and Jónsson, H. and Ala-Nissila, T. :
Minimum energy path for the nucleation of misfit dislocations in Ge/Si(0 0 1) heteroepitaxy.
[Online-Edition: http://dx.doi.org/10.1088/0965-0393/24/3/035007]
In: Modelling and Simulation in Materials Science and Engineering, 24 (3) 035007. ISSN 0965-0393
[Article] , (2016)

Tramontina, Diego and Erhart, Paul and Germann, Timothy and Hawreliak, James and Higginbotham, Andrew and Park, Nigel and Ravelo, Ramón and Stukowski, Alexander and Suggit, Mathew and Tang, Yizhe and Wark, Justin and Bringa, Eduardo :
Molecular dynamics simulations of shock-induced plasticity in tantalum.
[Online-Edition: http://dx.doi.org/10.1016/j.hedp.2013.10.007]
In: High Energy Density Physics, 10 pp. 9-15. ISSN 15741818
[Article] , (2014)

Tolvanen, Antti and Albe, Karsten :
Plasticity of Cu nanoparticles: Dislocation-dendrite-induced strain hardening and a limit for displacive plasticity.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.4.17]
In: Beilstein Journal of Nanotechnology, 4 pp. 173-179. ISSN 2190-4286
[Article] , (2013)

Tolvanen, A. and Kotakoski, J. and Krasheninnikov, A. V. and Nordlund, K. :
Relative abundance of single and double vacancies in irradiated single-walled carbon nanotubes.
[Online-Edition: http://apps.webofknowledge.com/full_record.do?product=UA&sea...]
In: Appl. Phys. Lett., 91 (17) p. 173109. ISSN 0003-6951
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U

Utt, Daniel Thomas :
Atomistic Simulation of Grain Boundary Effects in a high Entrophy Alloy.
TU Darmstadt , Darmstadt
[Master Thesis] , (2017)

V

Vorotiahin, Ivan :
Domain formation and switching kinetics in thin ferroelectric films conditioned by flexoelectricity, surface screening and chemical strains.
[Online-Edition: https://tuprints.ulb.tu-darmstadt.de/8606]
Technische Universität , Darmstadt
[Ph.D. Thesis], (2019)

Vrankovic, Dragoljub and Graczyk-Zajac, Magdalena and Kalcher, Constanze and Rohrer, Jochen and Becker, Malin and Stabler, Christina and Trykowski, Grzegorz and Albe, Karsten and Riedel, Ralf :
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
[Online-Edition: https://doi.org/10.1021/acsnano.7b06031]
In: ACS Nano, 11 (11) pp. 11409-11416. ISSN 1936-0851
[Article] , (2017)

Vorotiahin, Ivan S. and Eliseev, Eugene A. and Li, Qian and Kalinin, Sergei V. and Genenko, Yuri A. and Morozovska, Anna N. :
Tuning the polar states of ferroelectric films via surface charges and flexoelectricity.
[Online-Edition: https://doi.org/10.1016/j.actamat.2017.07.033]
In: Acta Materialia, 137 pp. 85-92. ISSN 13596454
[Article] , (2017)

Vorotiahin, Ivan S. and Morozovska, Anna N. and Eliseev, Eugene A. and Genenko, Yuri A. :
Flexocoupling impact on the kinetics of polarization reversal.
[Online-Edition: http://doi.org/10.1103/PhysRevB.95.014104]
In: Physical Review B, 95 (1) 014104 (1. ISSN 2469-9950
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Vo, N. Q. and Schäfer, J. and Averback, R. S. and Albe, K. and Askenazy, Y. and Bellon, P. :
Reaching theoretical strengths in nanocrystalline Cu by grain boundary doping.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646211...]
In: Scripta Materialia, 65 (8) pp. 660-663.
[Article] , (2011)

Voegeli, W. and Albe, K. and Hahn, H. :
Simulation of grain growth in nanocrystalline nickel induced by ion irradiation.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S0168583X02...]
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W

Wissel, Kerstin and Dasgupta, Supratik and Benes, Alexander and Schoch, Roland and Bauer, Matthias and Witte, Ralf and Fortes, Andrew Dominic and Erdem, Emre and Rohrer, Jochen and Clemens, Oliver :
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
[Online-Edition: https://doi.org/10.1039/c8ta01012a]
In: Journal of Materials Chemistry A, 6 (44) pp. 22013-22026. ISSN 2050-7488
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Wissel, Kerstin and Heldt, Jonas and Groszewicz, Pedro B. and Dasgupta, Supratik and Breitzke, Hergen and Donzelli, Manuel and Waidha, Aamir I. and Fortes, Andrew Dominic and Rohrer, Jochen and Slater, Peter R. and Buntkowsky, Gerd and Clemens, Oliver :
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
[Online-Edition: https://doi.org/10.1021/acs.inorgchem.8b00661]
In: Inorganic Chemistry, 57 (11) pp. 6549-6560. ISSN 0020-1669
[Article] , (2018)

Weyland, Florian and Bradesko, Andraz and Ma, Yang-Bin and Koruza, Jurij and Xu, Bai-Xiang and Albe, Karsten and Rojac, Tadej and Novak, Nikola :
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
In: Energy Technology, 6 (8) pp. 1519-1525. ISSN 2194-4296
[Article] , (2018)

Wagner, Johannes and Adjaoud, Omar and Marquardt, Katharina and Jahn, Sandro :
Anisotropy of self-diffusion in forsterite grain boundaries derived from molecular dynamics simulations.
[Online-Edition: http://dx.doi.org/10.1007/s00410-016-1308-y]
In: Contributions to Mineralogy and Petrology, 171 (12) pp. 1-9. ISSN 0010-7999
[Article] , (2016)

Witte, Wolfram and Abou-Ras, Daniel and Albe, Karsten and Bauer, Gottfried H. and Bertram, Frank and Boit, Christian and Brüggemann, Rudolf and Christen, Jürgen and Dietrich, Jens and Eicke, Axel and Hariskos, Dimitrios and Maiberg, Matthias and Mainz, Roland and Meessen, Max and Müller, Mathias and Neumann, Oliver and Orgis, Thomas and Paetel, Stefan and Pohl, Johan and Rodriguez-Alvarez, Humberto and Scheer, Roland and Schock, Hans-Werner and Unold, Thomas and Weber, Alfons and Powalla, Michael :
Gallium gradients in Cu(In,Ga)Se2 thin-film solar cells.
[Online-Edition: http://dx.doi.org/10.1002/pip.2485]
In: Progress in Photovoltaics: Research and Applications, 23 pp. 717-733. ISSN 10627995
[Article] , (2015)

Witte, W. and Powalla, M. and Hariskos, D. and Eicke, A. and Botros, M. and Schock, H.-W. and Abou-Ras, D. and Mainz, R. and Rodríguez-Alvarez, H. and Unold, T. and Bauer, G. H. and Brüggemann, R. and Heise, S. J. and Neumann, O. and Meessen, M. and Christen, J. and Bertram, F. and Klein, Andreas and Adler, T. and Albe, K. and Pohl, J. and Martin, M. and De Souza, R. A. and Nagarajan, L. and Beckers, T. and Boit, C. and Dietrich, J. and Hetterich, M. and Zhang, Z. and Scheer, R. and Kempa, H. and Orgis, T. :
Chemical Gradients in Cu(In,Ga)(S,Se)2 Thin-Film Solar Cells: Results of the GRACIS Project.
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[Article] , (2013)

Y

Yampolskii, Sergey V. and Genenko, Yuri A. :
Magnetic cloaking by a paramagnet/superconductor cylindrical tube in the critical state.
[Online-Edition: http://dx.doi.org/10.1063/1.4870841]
In: Applied Physics Letters, 104 (14) p. 143504. ISSN 0003-6951
[Article] , (2014)

Yampolskii, Sergey V. and Genenko, Yuri A. :
Magnetic detectability of a finite size paramagnet/superconductor cylindrical cloak.
[Online-Edition: http://dx.doi.org/10.1063/1.4862265]
In: Applied Physics Letters, 104 (3) 033501. ISSN 0003-6951
[Article] , (2014)

Z

Zepeda-Ruiz, Luis A. and Stukowski, Alexander and Oppelstrup, Tomas and Bulatov, Vasily V. :
Probing the limits of metal plasticity with molecular dynamics simulations.
[Online-Edition: https://doi.org/10.1038/nature23472]
In: Nature ISSN 0028-0836
[Article] , (2017)

Zhukov, S. and Glaum, Julia and Kungl, Hans and Sapper, Eva and Dittmer, Robert and Genenko, Yuri A. and Seggern, Heinz von :
Fatigue effect on polarization switching dynamics in polycrystalline bulk ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1063/1.4960691]
In: Journal of Applied Physics, 120 (6) 064103-1. ISSN 0021-8979
[Article] , (2016)
Note:

SFB 595

Zhang, R. F. and Beyerlein, I. J. and Zheng, S. J. and Zhang, S. H. and Stukowski, A. and Germann, T. C. :
Manipulating dislocation nucleation and shear resistance of bimetal interfaces by atomic steps.
[Online-Edition: http://dx.doi.org/10.1016/j.actamat.2016.05.015]
In: Acta Materialia, 113 pp. 194-205. ISSN 13596454
[Article] , (2016) (Submitted)

Zhang, Zhibo and Stukowski, Alexander and Urbassek, Herbert M. :
Interplay of dislocation-based plasticity and phase transformation during Si nanoindentation.
[Online-Edition: http://dx.doi.org/10.1016/j.commatsci.2016.03.039]
In: Computational Materials Science, 119 pp. 82-89. ISSN 09270256
[Article] , (2016)

Zhukov, Sergey and Genenko, Yuri A. and Koruza, Jurij and Schultheiß, Jan and von Seggern, Heinz and Sakamoto, Wataru and Ichikawa, Hiroki and Murata, Tatsuro and Hayashi, Koichiro and Yogo, Toshinobu :
Effect of texturing on polarization switching dynamics in ferroelectric ceramics.
[Online-Edition: https://doi.org/10.1063/1.4939684]
In: Applied Physics Letters, 108 (1) 012907. ISSN 0003-6951
[Article] , (2016)

Zhukov, Sergey and Acosta, Matias and Genenko, Yuri A. and von Seggern, Heinz :
Polarization dynamics variation across the temperature- and composition-driven phase transitions in the lead-free Ba(Zr0.2Ti0.8)O3−x(Ba0.7Ca0.3)TiO3 ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1063/1.4932641]
In: Journal of Applied Physics, 118 (13) 134104(1. ISSN 0021-8979
[Article] , (2015)

Zuo, Yinan and Genenko, Yuri A. and Xu, Bai-Xiang :
Charge compensation of head-to-head and tail-to-tail domain walls in barium titanate and its influence on conductivity.
[Online-Edition: http://dx.doi.org/10.1063/1.4891259]
In: Journal of Applied Physics, 116 (4) 044109(1-6). ISSN 0021-8979
[Article] , (2014)
Note:

SFB 595 Cooperation C5, C6

Zuo, Yinan and Genenko, Yuri A. and Klein, Andreas and Stein, Peter and Xu, Bai-Xiang :
Domain wall stability in ferroelectrics with space charges.
[Online-Edition: http://dx.doi.org/10.1063/1.4866359]
In: Journal of Applied Physics, 115 (8) 084110. ISSN 0021-8979
[Article] , (2014)
Note:

SFB 595 Cooperation B7, C5, C6

Zhukov, Sergey and Kungl, Hans and Genenko, Yuri A. and von Seggern, Heinz :
Statistical electric field and switching time distributions in PZT 1Nb2Sr ceramics: Crystal- and microstructure effects.
[Online-Edition: http://dx.doi.org/10.1063/1.4860335]
In: Journal of Applied Physics, 115 (1) 014103(1-13). ISSN 00218979
[Article] , (2014)
Note:

SFB 595 Cooperation B7, C5, T2

Zhukov, Sergey and Genenko, Yuri A. and Acosta, Matias and Humburg, Heide and Jo, Wook and Rödel, Jürgen and von Seggern, Heinz :
Polarization dynamics across the morphotropic phase boundary in Ba(Zr0.2Ti0.8)O3-x(Ba0.7Ca0.3)TiO3 ferroelectrics.
[Online-Edition: http://dx.doi.org/10.1063/1.4824730]
In: Applied Physics Letters, 103 (15) 152904(1-5). ISSN 00036951
[Article] , (2013)
Note:

SFB 595 Cooperation A1, B7, C5

Zhao, Shi-Jin and Albe, Karsten and Hahn, Horst :
Grain size dependence of the bulk modulus of nanocrystalline nickel.
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359646206...]
In: Scripta Materialia, 55 (5) pp. 473-476.
[Article] , (2006)

Zhong, Y. and Ashkenazy, Y. and Albe, K. and Averback, R. S. :
Ion beam smoothening of metal surfaces.
[Online-Edition: http://jap.aip.org/resource/1/japiau/v94/i7/p4432_s1]
In: J. Appl. Phys., 94 (7) pp. 4432-4439.
[Article] , (2003)

Á

Ágoston, Péter and Albe, Karsten and Nieminen, Risto M. and Puska, Martti J. :
Ágoston et al. Reply: Comment on "Intrinsic n-type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In2O3, SnO2 and ZnO”.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.106.069602]
In: Physical Review Letters, 106 (6) 069602(1-1). ISSN 0031-9007
[Article] , (2011)
Note:

SFB 595 C2

Ágoston, Péter and Albe, Karsten and Niemann, Risto M. and Puska, Martti J. :
Intrinsic n-Type Behavior in Transparent Conducting Oxides: A Comparative Hybrid-Functional Study of In_{2}O_{3}, SnO_{2}, and ZnO.
[Online-Edition: http://dx.doi.org/10.1103/PhysRevLett.103.245501]
In: Physical Review Letters, 103 (24) 245501(1-4). ISSN 0031-9007
[Article] , (2009)
Note:

SFB 595 C2

Ş

Şopu, D. and Stukowski, A. and Stoica, M. and Scudino, S. :
Atomic-Level Processes of Shear Band Nucleation in Metallic Glasses.
[Online-Edition: https://doi.org/10.1103/PhysRevLett.119.195503]
In: Physical Review Letters, 119 (19) 195503(1. ISSN 0031-9007
[Article] , (2017)

Şopu, Daniel and Albe, Karsten :
Influence of grain size and composition, topology and excess free volume on the deformation behavior of Cu–Zr nanoglasses.
[Online-Edition: http://dx.doi.org/10.3762/bjnano.6.56]
In: Beilstein Journal of Nanotechnology, 6 pp. 537-545. ISSN 2190-4286
[Article] , (2015)

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