Publications

Poul, M.; Huber, L.; Bitzek, E.; Neugebauer, J.: Systematic Structure Datasets for Machine Learning Potentials: Application to Moment Tensor Potentials of Magnesium and its Defects. Condensed Matter: Materials Science (2022)

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al₃Sc. Materials 14 (8), 1837 (2021)

Morsdorf, L.; Emelina, E.; Gault, B.; Herbig, M.; Tasan, C. C.: Carbon redistribution in quenched and tempered lath martensite. Acta Materialia 205, 116521 (2021)

Korte-Kerzel, S.; Hickel, T.; Huber, L.; Raabe, D.; Sandlöbes, S.; Todorova, M.; Neugebauer, J.: Defect phases–thermodynamics and impact on material properties. International Materials Reviews 66 (2021)

Scharifi Arab, E.; Roscher, M.; Lotz, S.; Weidig, U.; Jägle, E. A.; Steinhoff, K.: Functional Gradation in Precipitation Hardenable AA7075 Alloy by Differential Cooling Strategies. Key Engineering Materials 883, pp. 159 - 166 (2021)

Ko, W.-S.; Stukowski, A.; Hadian, R.; Nematollahi, G. A.; Jeon, J. B.; Choi, W. S.; Dehm, G.; Neugebauer, J.; Kirchlechner, C.; Grabowski, B.: Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 197, pp. 54 - 68 (2020)

Zhao, H.; Huber, L.; Lu, W.; Peter, N. J.; An, D.; De Geuser, F.; Dehm, G.; Ponge, D.; Neugebauer, J.; Gault, B. et al.; Raabe, D.: Interplay of Chemistry and Faceting at Grain Boundaries in a Model Al Alloy. Physical Review Letters 124 (10), 106102 (2020)

Grabowski, B.; Ikeda, Y.; Srinivasan, P.; Körmann, F.; Freysoldt, C.; Duff, A. I.; Shapeev, A.; Neugebauer, J.: Ab initio vibrational free energies including anharmonicity for multicomponent alloys. npj Computational Materials 5 (1), 80 (2019)

Korbmacher, D.; Glensk, A.; Duff, A. I.; Finnis, M. W.; Grabowski, B.; Neugebauer, J.: Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium. Physical Review B 100 (10), 104110 (2019)

Guénolé, J.; Mouhib, F.-Z.; Huber, L.; Grabowski, B.; Korte-Kerzel, S.: Basal slip in laves phases: The synchroshear dislocation. Scripta Materialia 166, pp. 134 - 138 (2019)

Pakornchote, T.; Ektarawong, A.; Alling, B.; Pinsook, U.; Tancharakorn, S.; Busayaporn, W.; Bovornratanaraks, T.: Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation. Carbon 146, pp. 468 - 475 (2019)

Zhang, Z.; Koyama, M.; Wang, M.; Tasan, C. C.; Noguchi, H.: Fatigue Resistance of Laminated and Non-laminated TRIP-maraging Steels: Crack Roughness vs Tensile Strength. Metallurgical and Materials Transactions A 50 (3), pp. 1142 - 1145 (2019)

Zhang, X.; Grabowski, B.; Körmann, F.; Ruban, A. V.; Gong, Y.; Reed, R. C.; Hickel, T.; Neugebauer, J.: Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni. Physical Review B 98, 224106 (2018)

Peter, N. J.; Frolov, T.; Duarte, M. J.; Hadian, R.; Ophus, C.; Kirchlechner, C.; Liebscher, C.; Dehm, G.: Segregation-Induced Nanofaceting Transition at an Asymmetric Tilt Grain Boundary in Copper. Physical Review Letters 121 (25), 255502 (2018)

Huber, L.; Hadian, R.; Grabowski, B.; Neugebauer, J.: A machine learning approach to model solute grain boundary segregation. npj Computational Materials 4 (1), 64 (2018)

Hadian, R.; Grabowski, B.; Neugebauer, J.: GB code: A grain boundary generation code. The Journal of Open Source Software 3, 900 (2018)

Stockem, I.; Bergman, A.; Glensk, A.; Hickel, T.; Körmann, F.; Grabowski, B.; Neugebauer, J.; Alling, B.: Anomalous Phonon Lifetime Shortening in Paramagnetic CrN Caused by Spin-Lattice Coupling: A Combined Spin and Ab Initio Molecular Dynamics Study. Physical Review Letters 121 (12), 125902 (2018)

Fallqvist, A.; Olovsson, W.; Alling, B.; Palisaitis, J.; Belov, M. P.; Abrikosov, I. A.; Hultman, L.; Persson, P. O. Å.: Resolving the debated atomic structure of the metastable cubic SiN_x tissue phase in nanocomposites with TiN. Physical Review Materials 2 (9), 093608 (2018)

Ekholm, M.; Gambino, D.; Jönsson, H. J. M.; Tasnádi, F.; Alling, B.; Abrikosov, I. A.: Assessing the SCAN functional for itinerant electron ferromagnets. Physical Review B 98 (9), 094413 (2018)

Gambino, D.; Alling, B.: Lattice relaxations in disordered Fe-based materials in the paramagnetic state from first principles. Physical Review B 98 (6), 064105 (2018)