2024

Dashjav, Enkhtsetseg ; Gerhards, Marie-Theres ; Klein, Felix ; Grüner, Daniel ; Hansen, Thomas C. ; Rohrer, Jochen ; Albe, Karsten ; Fattakhova-Rohlfing, Dina ; Tietz, Frank (2024)
Phase-field determination of NaSICON materials in the quaternary system Na₂O-P₂O₅-SiO₂-ZrO₂: II. Glass-ceramics and the phantom of excessive vacancy formation.
In: Next Energy, 4
doi: 10.1016/j.nxener.2024.100130
Artikel, Bibliographie

Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
Structure–property relations of silicon oxycarbides studied using a machine learning interatomic potential.
In: Journal of the American Ceramic Society
doi: 10.1111/jace.19932
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2024)
Mo–Si Alloys Studied by Atomistic Computer Simulations Using a Novel Machine‐Learning Interatomic Potential: Thermodynamics and Interface Phenomena.
In: Advanced Engineering Materials
doi: 10.1002/adem.202302043
Artikel, Bibliographie

Leimeroth, Niklas ; Rohrer, Jochen ; Albe, Karsten (2024)
General purpose potential for glassy and crystalline phases of Cu-Zr alloys based on the ACE formalism.
In: Physical Review Materials, 8 (4)
doi: 10.1103/PhysRevMaterials.8.043602
Artikel, Bibliographie

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2024)
Modelling atomic and nanoscale structure in the silicon–oxygen system through active machine learning.
In: Nature Communications, 15 (1)
doi: 10.1038/s41467-024-45840-9
Artikel, Bibliographie

Büchner, Carina ; Kubitza, Niels ; Malik, Ali M. ; Jamboretz, John ; Riaz, Aysha A. ; Zhu, Yujiang ; Schlueter, Christoph ; McCartney, Martha R. ; Smith, David J. ; Regoutz, Anna ; Rohrer, Jochen ; Birkel, Christina S. (2024)
Chemical conversions within the Mo-Ga-C system: layered solids with variable Ga content.
In: Inorganic Chemistry, 63 (17)
doi: 10.1021/acs.inorgchem.4c00107
Artikel, Bibliographie

2023

Klein, Andreas ; Albe, Karsten ; Bein, Nicole ; Clemens, Oliver ; Creutz, Kim Alexander ; Erhart, Paul ; Frericks, Markus ; Ghorbani, Elaheh ; Hofmann, Jan Philipp ; Huang, Binxiang ; Kaiser, Bernhard ; Kolb, Ute ; Koruza, Jurij ; Kübel, Christian ; Lohaus, Katharina Natalie Silvana ; Rödel, Jürgen ; Rohrer, Jochen ; Rheinheimer, Wolfgang ; Souza, Roger A. ; Streibel, Verena ; Weidenkaff, Anke ; Widenmeyer, Marc ; Xu, Bai-Xiang ; Zhang, Hongbin (2023)
The Fermi energy as common parameter to describe charge compensation mechanisms: A path to Fermi level engineering of oxide electroceramics.
In: Journal of Electroceramics, 51 (3)
doi: 10.1007/s10832-023-00324-y
Artikel, Bibliographie

Malik, Ali Muhammad ; Rohrer, Jochen ; Albe, Karsten (2023)
Theoretical study of thermodynamic and magnetic properties of transition metal carbide and nitride MAX phases.
In: Physical Review Materials, 7 (4)
doi: 10.1103/PhysRevMaterials.7.044408
Artikel, Bibliographie

Šić, Edina ; Rohrer, Jochen ; Ricohermoso, Emmanuel III ; Albe, Karsten ; Ionescu, Emmanuel ; Riedel, Ralf ; Breitzke, Hergen ; Gutmann, Torsten ; Buntkowsky, Gerd (2023)
SiCO ceramics as storage materials for alkali metals/ions: insights on structure moieties from solid‐state NMR and DFT calculations.
In: ChemSusChem, 16 (12)
doi: 10.1002/cssc.202202241
Artikel, Bibliographie

2022

Erhard, Linus C. ; Rohrer, Jochen ; Albe, Karsten ; Deringer, Volker L. (2022)
A machine-learned interatomic potential for silica and its relation to empirical models.
In: npj Computational Materials, 8 (1)
doi: 10.1038/s41524-022-00768-w
Artikel, Bibliographie

Poulain, Raphaël ; Rohrer, Jochen ; Hermans, Yannick ; Dietz, Christian ; Brötz, Joachim ; Proost, Joris ; Chatenet, Marian ; Klein, Andreas (2022)
Origin of Surface Reduction upon Water Adsorption on Oriented NiO Thin Films and Its Relation to Electrochemical Activity.
In: Journal of Physical Chemistry C, 126 (3)
doi: 10.1021/acs.jpcc.1c07934
Artikel, Bibliographie

2021

Haarmann, Lisette ; Rohrer, Jochen ; Albe, Karsten (2021)
On the Origin of Zero Interface Resistance in the Li6.25Al0.25La3Zr2O12|Li0 System: An Atomistic Investigation.
In: ACS Applied Materials & Interfaces, 13 (44)
doi: 10.1021/acsami.1c15400
Artikel, Bibliographie

Perera, Delwin ; Rohrer, Jochen (2021)
Semi-analytical approach to transport gaps in polycrystalline graphene.
In: Nanoscale, 13 (16)
doi: 10.1039/d1nr00186h
Artikel, Bibliographie

Guhl, Conrad ; Rohrer, Jochen ; Kehne, Philipp ; Ferber, Thimo ; Alff, Lambert ; Albe, Karsten ; Jaegermann, Wolfram ; Komissinskiy, Philipp ; Hausbrand, René (2021)
The role of covalent bonding and anionic redox for the performance of sodium cobaltate electrode materials.
In: Energy Storage Materials
doi: 10.1016/j.ensm.2021.02.008
Artikel, Bibliographie

Rohrer, Jochen ; Albe, Karsten (2021)
Thermodynamic stability and electronic structure of pristine wurtzite ZnO{0001} inversion domain boundaries.
In: Physical Review Materials, 5 (2)
doi: 10.1103/PhysRevMaterials.5.023601
Artikel, Bibliographie

2020

Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Donzelli, Manuel ; Hosseinpourkahvaz, Niloofar ; Plana-Ruiz, Sergi ; Kolb, Ute ; Schoch, Roland ; Bauer, Matthias ; Malik, Ali Muhammad ; Rohrer, Jochen ; Ivlev, Sergei ; Kraus, Florian ; Clemens, Oliver (2020)
High cycle life all-solid-state fluoride ion battery with La2NiO4+d high voltage cathode.
In: Communications Materials, 1 (1)
doi: 10.1038/s43246-020-0030-5
Artikel, Bibliographie

Wissel, Kerstin ; Malik, Ali Muhammad ; Vasala, Sami ; Plana-Ruiz, Sergi ; Kolb, Ute ; Slater, Peter R. ; Silva, Ivan da ; Alff, Lambert ; Rohrer, Jochen ; Clemens, Oliver (2020)
Topochemical Reduction of La2NiO3F2: The First Ni-Based Ruddlesden–Popper n = 1 T′-Type Structure and the Impact of Reduction on Magnetic Ordering.
In: Chemistry of Materials, 32 (7)
doi: 10.1021/acs.chemmater.0c00193
Artikel, Bibliographie

Tran, Minh Hai ; Malik, Ali Muhammad ; Dürrschnabel, Michael ; Regoutz, Anna ; Thakur, Pardeep ; Lee, Tien-Lin ; Perera, Delwin ; Molina-Luna, Leopoldo ; Albe, Karsten ; Rohrer, Jochen ; Birkel, Christina S. (2020)
Experimental and theoretical investigation of the chemical exfoliation of Cr-based MAX phase particles.
In: Dalton Transactions, 49 (35)
doi: 10.1039/D0DT01448F
Artikel, Bibliographie

2019

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2019)
Elastostatic loading of metallic glass-crystal nanocomposites: Relationship of creep rate and interface energy.
In: Physical Review Materials, 3 (93605)
doi: 10.1103/PhysRevMaterials.3.093605
Artikel, Bibliographie

Zieglowski, Mareike ; Trosien, Simon ; Rohrer, Jochen ; Mehlhase, Sabrina ; Weber, Simone ; Bartels, Kerstin ; Siegert, Gregor ; Trellenkamp, Taina ; Albe, Karsten ; Biesalski, Markus (2019)
Reactivity of Isocyanate-Functionalized Lignins: A Key Factor for the Preparation of Lignin-Based Polyurethanes.
In: Frontiers in Chemistry, 7
doi: 10.3389/fchem.2019.00562
Artikel, Bibliographie

Yang, Xiaofei ; Gao, Xuejie ; Sun, Qian ; Panahian Jand, Sara ; Yu, Ying ; Zhao, Yang ; Li, Xia ; Adair, Keegan ; Kuo, Liang‐Yin ; Rohrer, Jochen ; Liang, Jianneng ; Lin, Xiaoting ; Mohammad, Norouzi Banis ; Hu, Yongfeng ; Zhang, Hongzhang ; Li, Xianfeng ; Li, Ruying ; Zhang, Huamin ; Kaghazchi, Payam ; Sham, Tsun‐Kong ; Sun, Xueliang (2019)
Promoting the Transformation of Li2S2 to Li2S: Significantly Increasing Utilization of Active Materials for High‐Sulfur‐Loading Li–S Batteries.
In: Advanced Materials, 31 (25)
doi: 10.1002/adma.201901220
Artikel, Bibliographie

2018

Wissel, Kerstin ; Dasgupta, Supratik ; Benes, Alexander ; Schoch, Roland ; Bauer, Matthias ; Witte, Ralf ; Fortes, Andrew Dominic ; Erdem, Emre ; Rohrer, Jochen ; Clemens, Oliver (2018)
Developing intercalation based anode materials for fluoride-ion batteries: topochemical reduction of Sr2TiO3F2via a hydride based defluorination process.
In: Journal of Materials Chemistry A, 6 (44)
doi: 10.1039/C8TA01012A
Artikel, Bibliographie

Perera, Delwin ; Rohrer, Jochen (2018)
Structure sensitivity of electronic transport across graphene grain boundaries.
In: Physical Review B, 98 (15)
doi: 10.1103/PhysRevB.98.155432
Artikel, Bibliographie

Wissel, Kerstin ; Heldt, Jonas ; Groszewicz, Pedro B. ; Dasgupta, Supratik ; Breitzke, Hergen ; Donzelli, Manuel ; Waidha, Aamir I. ; Fortes, Andrew Dominic ; Rohrer, Jochen ; Slater, Peter R. ; Buntkowsky, Gerd ; Clemens, Oliver (2018)
Topochemical Fluorination of La2NiO4+d: Unprecedented Ordering of Oxide and Fluoride Ions in La2NiO3F2.
In: Inorganic Chemistry, 57 (11)
doi: 10.1021/acs.inorgchem.8b00661
Artikel, Bibliographie

Nowroozi, Mohammad Ali ; Ivlev, Sergei ; Rohrer, Jochen ; Clemens, Oliver (2018)
La2CoO4: a new intercalation based cathode material for fluoride ion batteries with improved cycling stability.
In: Journal of Materials Chemistry A, 6 (11)
doi: 10.1039/c7ta09427b
Artikel, Bibliographie

Moradabadi, Ashkan ; Kaghazchi, Payam ; Rohrer, Jochen ; Albe, Karsten (2018)
Influence of elastic strain on the thermodynamics and kinetics of lithium vacancy in bulk LiCoO2.
In: Physical Review Materials, 2 (1)
doi: 10.1103/PhysRevMaterials.2.015402
Artikel, Bibliographie

Yekani, Rana ; Rusak, Evgenia ; Riaz, Adnan ; Breitung, Ben ; Dehm, Simone ; Perera, Delwin ; Rohrer, Jochen ; Rockstuhl, Carsten ; Krupke, Ralph (2018)
Formation of nanocrystalline graphene on germanium.
In: Nanoscale, 10
doi: 10.1039/C8NR01261J
Artikel, Bibliographie

2017

Rohrer, Jochen ; Vrankovic, Dragoljub ; Cupid, Damian ; Riedel, Ralf ; Seifert, Hans J. ; Albe, Karsten ; Graczyk-Zajac, Magdalena (2017)
Si- and Sn-containing SiOCN-based nanocomposites as anode materials for lithium ion batteries: synthesis, thermodynamic characterization and modeling.
In: International Journal of Materials Research, 108 (11)
doi: 10.3139/146.111517
Artikel, Bibliographie

Vrankovic, Dragoljub ; Graczyk-Zajac, Magdalena ; Kalcher, Constanze ; Rohrer, Jochen ; Becker, Malin ; Stabler, Christina ; Trykowski, Grzegorz ; Albe, Karsten ; Riedel, Ralf (2017)
Highly Porous Silicon Embedded in a Ceramic Matrix: A Stable High-Capacity Electrode for Li-Ion Batteries.
In: ACS Nano, 11 (11)
doi: 10.1021/acsnano.7b06031
Artikel, Bibliographie

Lepple, Maren ; Rohrer, Jochen ; Adam, Robert ; Cupid, Damian M. ; Rafaja, David ; Albe, Karsten ; Seifert, Hans J. (2017)
Thermochemical stability of Li–Cu–O ternary compounds stable at room temperature analyzed by experimental and theoretical methods.
In: International Journal of Materials Research, 108 (11)
doi: 10.3139/146.111560
Artikel, Bibliographie

Kalcher, Constanze ; Brink, Tobias ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Interface-controlled creep in metallic glass composites.
In: Acta Materialia, 141
doi: 10.1016/j.actamat.2017.08.058
Artikel, Bibliographie

Kalcher, Constanze ; Adjaoud, Omar ; Rohrer, Jochen ; Stukowski, Alexander ; Albe, Karsten (2017)
Reinforcement of nanoglasses by interface strengthening.
In: Scripta Materialia, 141
doi: 10.1016/j.scriptamat.2017.08.004
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2017)
Cohesive strength of zirconia/molybdenum interfaces and grain boundaries in molybdenum: A comparative study.
In: Acta Materialia
doi: 10.1016/j.actamat.2017.05.070
Artikel, Bibliographie

Nowroozi, Mohammad Ali ; Wissel, Kerstin ; Rohrer, Jochen ; Munnangi, Anji Reddy ; Clemens, Oliver (2017)
LaSrMnO4: Reversible Electrochemical Intercalation of Fluoride Ions in the Context of Fluoride Ion Batteries.
In: Chemistry of Materials, 29 (8)
doi: 10.1021/acs.chemmater.6b05075
Artikel, Bibliographie

2016

Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016)
Magnetic structures of the low temperature phase of Mn3(VO4)2– towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Trans., 45 (1)
doi: 10.1039/c5dt03141a
Artikel, Bibliographie

Clemens, Oliver ; Rohrer, Jochen ; Nénert, Gwilherm (2016)
Magnetic structures of the low temperature phase of Mn3(VO4)2 – towards understanding magnetic ordering between adjacent Kagomé layers.
In: Dalton Transactions, 45 (1)
doi: 10.1039/c5dt03141a
Artikel, Bibliographie

2015

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Atomistic modelling of zirconium and silicon segregation at twist and tilt grain boundaries in molybdenum.
In: Journal of Materials Science, 51
doi: 10.1007/s10853-015-9494-y
Artikel, Bibliographie

Hörmann, Nicolas G. ; Gross, Axel ; Rohrer, Jochen ; Kaghazchi, Payam (2015)
Stabilization of the γ-Sn phase in tin nanoparticles and nanowires.
In: Applied Physics Letters, 107 (12)
doi: 10.1063/1.4931353
Artikel, Bibliographie

Rohrer, Jochen ; Moradabadi, Ashkan ; Albe, Karsten ; Kaghazchi, Payam (2015)
On the origin of anisotropic lithiation of silicon.
In: Journal of Power Sources, 293
doi: 10.1016/j.jpowsour.2015.05.057
Artikel, Bibliographie

Lenchuk, Olena ; Rohrer, Jochen ; Albe, Karsten (2015)
Solubility of zirconium and silicon in molybdenum studied by first-principles calculations.
In: Scripta Materialia, 97
doi: 10.1016/j.scriptamat.2014.10.007
Artikel, Bibliographie

2014

Rohrer, Jochen ; Kaghazchi, Payam (2014)
Structure Sensitivity in the Decomposition of Ethylene Carbonate on Si Anodes.
In: ChemPhysChem
doi: 10.1002/cphc.201402456
Artikel, Bibliographie

2013

Rohrer, Jochen ; Albe, Karsten (2013)
Insights into Degradation of Si Anodes from First-Principle Calculations.
In: The Journal of Physical Chemistry C, 117 (37)
doi: 10.1021/jp401379d
Artikel, Bibliographie

Nonnenmacher, Katharina ; Kleebe, Hans-Joachim ; Rohrer, Jochen ; Ionescu, Emanuel ; Riedel, Ralf ; Soraru, G. (2013)
Carbon Mobility in SiOC/HfO2Ceramic Nanocomposites.
In: Journal of the American Ceramic Society, 96 (7)
doi: 10.1111/jace.12440
Artikel, Bibliographie