Publications

Katnagallu, S.; Stephenson, L.; Mouton, I.; Freysoldt, C.; Subramanyam, A. P. A.; Jenke, J.; Ladines, A. N. C.; Neumeier, S.; Hammerschmidt, T.; Drautz, R. et al.; Neugebauer, J.; Vurpillot, F.; Raabe, D.; Gault, B.: Imaging individual solute atoms at crystalline imperfections in metals. New Journal of Physics 21 (12), 123020 (2019)

Glensk, A.; Grabowski, B.; Hickel, T.; Neugebauer, J.; Neuhaus, J.; Hradil, K.; Petry, W.; Leitner, M.: Phonon Lifetimes throughout the Brillouin Zone at Elevated Temperatures from Experiment and Ab Initio. Physical Review Letters 123 (23), 235501 (2019)

Anikeeva, M.; Albrecht, M. R.; Mahler, F.; Tomm, J. W.; Lymperakis, L.; Chèze, C.; Calarco, R.; Neugebauer, J.; Schulz, T.: Role of hole confinement in the recombination properties of InGaN quantum structures. Scientific Reports 9 (1), 9047 (2019)

Dagher, R.; Lymperakis, L.; Delaye, V.; Largeau, L.; Michon, A.; Brault, J.; Vénnègues, P.: Al_5+αSi_5+δN₁₂, a new Nitride compound. Scientific Reports 9 (1), 15907 (2019)

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)

Mellan, T. A.; Duff, A. I.; Grabowski, B.; Finnis, M. W.: Fast anharmonic free energy method with an application to vacancies in ZrC. Physical Review B 100 (2), 024303 (2019)

Tehranchi, A.; Curtin, W. A.: The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals. Engineering Fracture Mechanics 216, 106502 (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)

Bigdeli, S.; Zhu, L.-F.; Glensk, A.; Grabowski, B.; Lindahl, B. B.; Hickel, T.; Selleby, M.: An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for Al. Calphad 65, pp. 79 - 85 (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)

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)

Chang, Y.; Mouton, I.; Stephenson, L.; Ashton, M. W.; Zhang, G. K.; Szczepaniak, A.; Lu, W.; Ponge, D.; Raabe, D.; Gault, B.: Quantification of solute deuterium in titanium deuteride by atom probe tomography with both laser pulsing and high-voltage pulsing: influence of the surface electric field. New Journal of Physics 21, 053025 (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)

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)

Leineweber, A.; Maisel, S.: Interstitial atom ordering in fcc-based Ni₄X with X = N and C. Computational Materials Science 161, pp. 209 - 214 (2019)