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Number of items: 135.

2019

Kalcher, Constanze and Brink, Tobias and Rohrer, Jochen and Stukowski, Alexander and Albe, Karsten (2019):
Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy.
3, In: Physical Review Materials, (93605), American Physical Society, pp. 1-9, ISSN 2475-9953, DOI: 10.1103/PhysRevMaterials.3.093605,
[Online-Edition: https://doi.org/10.1103/PhysRevMaterials.3.093605],
[Article]

Mock, Markus and Stein, Peter and Hin, Celine and Albe, Karsten (2019):
Modeling the influence of strain fields around precipitates on defect equilibria and kinetics under irradiation in ODS steels: A multi scale approach.
527, In: Journal of Nuclear Materials, Elsevier, p. 151807, ISSN 00223115, DOI: 10.1016/j.jnucmat.2019.151807,
[Article]

Zieglowski, Mareike and Trosien, Simon and Rohrer, Jochen and Mehlhase, Sabrina and Weber, Simone and Bartels, Kerstin and Siegert, Gregor and Trellenkamp, Taina and Albe, Karsten and Biesalski, Markus (2019):
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
7, In: Frontiers in Chemistry, ISSN 2296-2646, DOI: 10.3389/fchem.2019.00562,
[Online-Edition: https://doi.org/10.3389/fchem.2019.00562],
[Article]

Ghorbani, Elaheh and Erhart, Paul and Albe, Karsten (2019):
Energy level alignment of Cu(In,Ga)(S,Se)2 absorber compounds with In2S3, NaIn5S8, and CuIn5S8 Cd-free buffer materials.
3, In: Physical Review Materials, (7), American Physical Society, pp. 075401-1, ISSN 2475-9953, DOI: 10.1103/PhysRevMaterials.3.075401,
[Online-Edition: https://doi.org/10.1103/PhysRevMaterials.3.075401],
[Article]

Adjaoud, Omar and Albe, Karsten (2019):
Influence of microstructural features on the plastic deformation behavior of metallic nanoglasses.
168, In: Acta Materialia, Pergamon Elsevier Science Ltd, pp. 393-400, ISSN 13596454, DOI: 10.1016/j.actamat.2019.02.033,
[Online-Edition: http://www.sciencedirect.com/science/article/pii/S1359645419...],
[Article]

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

Ghorbani, Elaheh and Erhart, Paul and Albe, Karsten (2019):
New insights on the nature of impurity levels in V-doped In2S3: why is it impossible to obtain a metallic intermediate band?
7, In: Journal of Materials Chemistry A, (13), RSC Publishing, pp. 7745-7751, ISSN 2050-7488, DOI: 10.1039/C9TA01629E,
[Online-Edition: http://dx.doi.org/10.1039/C9TA01629E],
[Article]

Byggmästar, Jesper and Nagel, Morten and Albe, Karsten and Henriksson, Krister Olof Edvin and Nordlund, Kai Henrik (2019):
Analytical interatomic bond-order potential for simulations of oxygen defects in iron.
31, In: Journal of Physics: Condensed Matter, (21), IOP Publishing, pp. 215401(1)-215401(11), ISSN 0953-8984, DOI: 10.1088/1361-648X/ab0931,
[Online-Edition: https://doi.org/10.1088/1361-648X/ab0931],
[Article]

2018

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

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

Stein, Peter and Moradabadi, Ashkan and Diehm, P. Manuel and Xu, Bai-Xiang and Albe, Karsten (2018):
The influence of anisotropic surface stresses and bulk stresses on defect thermodynamics in LiCoO2 nanoparticles.
159, In: Acta Materialia, pp. 225-240, ISSN 13596454, DOI: 10.1016/j.actamat.2018.07.046,
[Article]

Ma, Yangbin and Xu, Bai-Xiang and Albe, Karsten and Grünebohm, Anna (2018):
Tailoring the electrocaloric effect by internal bias fields and field protocols.
10, In: Physical Review Applied, (2), AMER PHYSICAL SOC, pp. 024048, ISSN 2331-7019, DOI: 10.1103/PhysRevApplied.10.024048,
[Article]

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 (2018):
On the origin of the inverse electrocaloric effect.
6, In: Energy Technology, (8), WILEY-VCH Verlag, pp. 1491-1511, ISSN 2194-4296, DOI: 10.1002/ente.201800166,
[Article]

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

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 (2018):
Impact of polarization dynamics and charged defects on electrocaloric response of ferroelectric Pb(Zr,Ti)O3 ceramics.
6, In: Energy Technology, (8), WILEY-VCH Verlag, Weinhem, Germany, pp. 1519-1525, ISSN 2194-4296, DOI: 10.1002/ente.201800140,
[Article]

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

Sadowski, Marcel and Sicolo, Sabrina and Albe, Karsten (2018):
Defect thermodynamics and interfacial instability of crystalline Li_4P_2S_6.
319, In: Solid State Ionics, pp. 53-60, ISSN 01672738, DOI: 10.1016/j.ssi.2018.01.047,
[Online-Edition: https://doi.org/10.1016/j.ssi.2018.01.047],
[Article]

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

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

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

2017

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

Pforr, Florian and Meyer, Kai-Christian and Albe, Karsten and Donner, Wolfgang (2017):
Relaxation of dynamically disordered tetragonal platelets in the relaxor ferroelectric 0.964Na1/2Bi1/2TiO3-0.036BaTiO3.
91, In: Physical Review B, (184107), APS Publishing, pp. 1-11, ISSN 2469-9950, DOI: 10.1103/PhysRevB.96.184107,
[Article]

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

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

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 (2017):
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
11, In: ACS Nano, (11), ACS Publications, pp. 11409-11416, ISSN 1936-0851, DOI: 10.1021/acsnano.7b06031,
[Online-Edition: https://doi.org/10.1021/acsnano.7b06031],
[Article]

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

Fingerle, Mathias and Buchheit, Roman and Sicolo, Sabrina and Albe, Karsten and Hausbrand, René (2017):
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.
29, In: Chemistry of Materials, (18), ACS Publications, pp. 7675-7685, ISSN 0897-4756, DOI: 10.1021/acs.chemmater.7b00890,
[Online-Edition: https://doi.org/10.1021/acs.chemmater.7b00890],
[Article]

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

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

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

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

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

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

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

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

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

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

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

2016

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

Ma, Yang-Bin and Novak, Nikola and Albe, Karsten and Xu, Bai-Xiang (2016):
Optimized electrocaloric effect by field reversal: Analytical model.
109, In: Applied Physics Letters, (202906), American Institute of Physics Publishing, pp. 1-5, ISSN 0003-6951, [Online-Edition: http://dx.doi.org/10.1063/1.4968006],
[Article]

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. (2016):
Local Structural Investigations, Defect Formation, and Ionic Conductivity of the Lithium Ionic Conductor Li_4P_2S_6.
28, In: Chemistry of Materials, (23), pp. 8764-8773, ISSN 0897-4756, [Online-Edition: http://doi.org/10.1021/acs.chemmater.6b04175],
[Article]

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

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

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

Groszewicz, Pedro B. and Gröting, Melanie and Breitzke, H. and Jo, Wook and Albe, Karsten and Buntkowsky, G. and Rödel, Jürgen (2016):
Reconciling Local Structure Disorder and the Relaxor State in (Bi1/2Na1/2)TiO3-BaTiO3.
6, In: Scientific reports, (31739), nature, ISSN 2045-2322, [Online-Edition: http://www.nature.com/scientificreports],
[Article]

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

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

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

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 (2016):
Compositional and electrical properties of line and planar defects in Cu(In,Ga)Se2thin films for solar cells - a review.
In: physica status solidi (RRL) - Rapid Research Letters, pp. 1-13, ISSN 18626254, [Online-Edition: http://dx.doi.org/10.1002/pssr.201510440],
[Article]

2015

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

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 (2015):
High-Pressure Synthesis of Novel Boron Oxynitride B6N4O3 with Sphalerite Type Structure.
27, In: Chemistry of Materials, (17), ACS Publications, pp. 5907-5914, ISSN 0897-4756, [Online-Edition: http://dx.doi.org/10.1021/acs.chemmater.5b01706],
[Article]

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

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

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

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

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

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

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

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

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

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

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 (2015):
Gallium gradients in Cu(In,Ga)Se2 thin-film solar cells.
23, In: Progress in Photovoltaics: Research and Applications, John Wiley & Sons, Ltd, pp. 717-733, ISSN 10627995, [Online-Edition: http://dx.doi.org/10.1002/pip.2485],
[Article]

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

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 (2015):
Study of electrical fatigue by defect engineering in organic light-emitting diodes.
192, In: Materials Science and Engineering: B, pp. 26-51, ISSN 09215107, [Online-Edition: http://dx.doi.org/10.1016/j.mseb.2014.10.014],
[Article]

2014

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

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

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

2013

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

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 (2013):
Deformation-induced grain growth and twinning in nanocrystalline palladium thin films.
4, In: Beilstein Journal of Nanotechnology, pp. 554-566, ISSN 2190-4286, [Online-Edition: http://dx.doi.org/10.3762/bjnano.4.64],
[Article]

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

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

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 (2013):
Influence of orbital contributions to the valence band alignment of Bi2O3, Fe2O3, BiFeO3, and Bi0.5Na0.5TiO3.
88, In: Physical Review B, (4), pp. 045428, ISSN 1098-0121, [Online-Edition: http://dx.doi.org/10.1103/PhysRevB.88.045428],
[Article]

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

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

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

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

2012

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

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

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

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

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

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

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 (2012):
Caloric Effects in Ferroic Materials: New Concepts for Cooling.
14, In: Advanced Engineering Materials, (1-2), WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim, pp. 10-19, [Online-Edition: http://onlinelibrary.wiley.com/doi/10.1002/adem.201100178/ab...],
[Article]

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

2011

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

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

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

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

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

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

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

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

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

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

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

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

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

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

2010

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

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

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

Kling, Jens and Hayn, Silke and Schmitt, Ljubomira A. and Gröting, Melanie and Kleebe, Hans-Joachim and Albe, Karsten (2010):
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.
107, In: Journal of Applied Physics, (11), American Institute of Physics, p. 114113, ISSN 0021-8979, [Online-Edition: http://dx.doi.org/10.1063/1.3437631],
[Article]

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

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

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

2009

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

Laubach, Sonja and Laubach, Stefan and Schmidt, Peter C. and Gröting, Melanie and Albe, Karsten and Jaegermann, Wolfram and Wolf, Walter (2009):
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).
223, In: Zeitschrift für Physikalische Chemie, (10-11), pp. 1327-1340, ISSN 0942-9352, [Online-Edition: http://dx.doi.org/10.1524/zpch.2009.6082],
[Article]

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

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

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

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

2008

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

Erhart, Paul and Albe, Karsten (2008):
Modeling the electrical conductivity in BaTiO[sub 3] on the basis of first-principles calculations.
104, In: Journal of Applied Physics, (4), pp. 044315-1-044315-8, ISSN 00218979, [Online-Edition: http://dx.doi.org/10.1063/1.2956327],
[Article]

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

2007

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

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

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

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

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

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

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

Albe, Karsten and Erhart, P. and Müller, M. (2007):
Analytic Interatomic Potentials for Atomic-Scale Simulations of Metals and Metal Compounds: A Brief Overview.
In: ntegral Materials Modeling: Towards Physics-Based Through-Process Models, (16), Wiley-VCH Verlag GmbH & Co. KGaA, pp. 197-206, [Online-Edition: http://dx.doi.org/10.1002/9783527610983.ch16],
[Article]

2006

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

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

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

Erhart, Paul and Albe, Karsten (2006):
Diffusion of zinc vacancies and interstitials in zinc oxide.
88, In: Applied Physics Letters, (20), pp. 201918-1-201918-3, ISSN 00036951, [Online-Edition: http://dx.doi.org/10.1063/1.2206559],
[Article]

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

2005

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

Albe, Karsten and Müller, MIchael Voigt, Axel (ed.) (2005):
Cluster diffusion and island formation on fcc(111)metal surfaces.
In: Mini-Workshop at Mathematisches Forschungsinstitut Oberwolfach January 18–24, 2004, In: Multiscale Modeling in Epitaxial Growth, Basel, Birkhäuser Verlag, pp. 19-28, [Book Section]

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

2004

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

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

2002

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

2000

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

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

This list was generated on Sat Dec 14 00:18:45 2019 CET.