Publications of Jörg Neugebauer

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)

Kostiuchenko, T.; Körmann, F.; Neugebauer, J.; Shapeev, A.: Impact of lattice relaxations on phase transitions in a high-entropy alloy studied by machine-learning potentials. npj Computational Materials 5 (1), 55 (2019)

Ikeda, Y.; Tanaka, I.; Neugebauer, J.; Körmann, F.: Impact of interstitial C on phase stability and stacking-fault energy of the CrMnFeCoNi high-entropy alloy. Physical Review Materials 3 (11), 113603 (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)

Sözen, H. I.; Ener, S.; Maccari, F.; Skokov, K.; Gutfleisch, O.; Körmann, F.; Neugebauer, J.; Hickel, T.: Ab initio phase stabilities of Ce-based hard magnetic materials and comparison with experimental phase diagrams. Physical Review Materials 3, 084407 (2019)

Rao, Z.; Ponge, D.; Körmann, F.; Ikeda, Y.; Schneeweiss, O.; Friák, M.; Neugebauer, J.; Raabe, D.; Li, Z.: Invar effects in FeNiCo medium entropy alloys: From an Invar treasure map to alloy design. Intermetallics 111, 106520 (2019)

Friák, M.; Buršíková, V.; Pizúrová, N.; Pavlů, J.; Jirásková, Y.; Homola, V.; Miháliková, I.; Slávik, A.; Holec, D.; Všianská, M. et al.; Koutná, N.; Fikar, J.; Janičkovič, D.; Šob, M.; Neugebauer, J.: Elasticity of phases in Fe–Al–Ti superalloys: Impact of atomic order and anti-phase boundaries. Crystals 9 (6), 299 (2019)

Janßen, J.; Surendralal, S.; Lysogorskiy, Y.; Todorova, M.; Hickel, T.; Drautz, R.; Neugebauer, J.: pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 163, pp. 24 - 36 (2019)

Kwiatkowski da Silva, A.; Kamachali, R. D.; Ponge, D.; Gault, B.; Neugebauer, J.; Raabe, D.: Thermodynamics of grain boundary segregation, interfacial spinodal and their relevance for nucleation during solid-solid phase transitions. Acta Materialia 168, pp. 109 - 120 (2019)

Kratzer, P.; Neugebauer, J.: The basics of electronic structure theory for periodic systems. Frontiers in Chemistry 7 (MAR), 106 (2019)

Sohn, S. S.; Kwiatkowski da Silva, A.; Ikeda, Y.; Körmann, F.; Lu, W.; Choi, W. S.; Gault, B.; Ponge, D.; Neugebauer, J.; Raabe, D.: Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion. Advanced Materials 31, 1807142 (2019)

Yoo, S.-H.; Siemer, N.; Todorova, M.; Marx, D.; Neugebauer, J.: Deciphering Charge Transfer and Electronic Polarization Effects at Gold Nanocatalysts on Reduced Titania Support. The Journal of Physical Chemistry C 123 (9), pp. 5495 - 5506 (2019)

Lysogorskiy, Y.; Hammerschmidt, T.; Janßen, J.; Neugebauer, J.; Drautz, R.: Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering 27 (2), 025007 (2019)

Freysoldt, C.; Merz, P.; Schmidt, M.; Mohitkar, S.; Felser, C.; Neugebauer, J.; Jansen, M.: Discovery of Elusive K₄O₆, a Compound Stabilized by Configurational Entropy of Polarons. Angewandte Chemie International Edition 58 (1), pp. 149 - 153 (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)

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)

Möller, J. J.; Mrovec, M.; Bleskov, I.; Neugebauer, J.; Hammerschmidt, T.; Drautz, R.; Elsässer, C.; Hickel, T.; Bitzek, E.: 110 planar faults in strained bcc metals: Origins and implications of a commonly observed artifact of classical potentials. Physical Review Materials 2 (9), 093606 (2018)

Friák, M.; Slávik, A.; Miháliková, I.; Holec, D.; Všianská, M.; Šob, M.; Palm, M.; Neugebauer, J.: Origin of the Low Magnetic Moment in Fe₂AlTi: An Ab Initio Study. Materials 11 (9), 1732 (2018)