1. OPUS

Auflistung nach Autor Neugebauer, Jörg

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ErscheinungsdatumTitelAutor(en)
2019Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titaniumKorbmacher, Dominique; Glensk, Albert; Duff, Andrew Ian; Finnis, Michael W.; Grabowski, Blazej; Neugebauer, Jörg
2017Ab initio modelling of solute segregation energies to a general grain boundaryHuber, Liam; Grabowski, Blazej; Militzer, Matthias; Neugebauer, Jörg; Rottler, Jörg
2017Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperaturesZhang, Xi; Grabowski, Blazej; Körmann, Fritz; Freysoldt, Christoph; Neugebauer, Jörg
2023Anharmonicity in bcc refractory elements : a detailed ab initio analysisSrinivasan, Prashanth; Shapeev, Alexander; Neugebauer, Jörg; Körmann, Fritz; Grabowski, Blazej
2018Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: a combined spin and ab Initio molecular dynamics studyStockem, Irina; Bergman, Anders; Glensk, Albert; Hickel, Tilmann; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg; Alling, Björn
2022Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remappingDsouza, Raynol; Huber, Liam; Grabowski, Blazej; Neugebauer, Jörg
2016Atomic scale processes of phase transformations in nanocrystalline NiTi shape-memory alloysKo, Won-Seok; Maisel, Sascha B.; Grabowski, Blazej; Jeon, Jong Bae; Neugebauer, Jörg
2016Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundariesHadian, Raheleh; Grabowski, Blazej; Race, Christopher Peter; Neugebauer, Jörg
2018Calculating free energies of point defects from ab initioZhang, Xi; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg
2021Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloysIkeda, Yuji; Gubaev, Konstantin; Neugebauer, Jörg; Grabowski, Blazej; Körmann, Fritz
2021A combined experimental and first-principles based assessment of finite-temperature thermodynamic properties of intermetallic Al3ScGupta, Ankit; Tas, Bengü; Korbmacher, Dominique; Dutta, Biswanath; Neitzel, Yulia; Grabowski, Blazej; Hickel, Tilmann; Esin, Vladimir; Divinski, Sergiy V.; Wilde, Gerhard; Neugebauer, Jörg
2020Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloysIshibashi, Shoji; Ikeda, Yuji; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg
2015Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transitionKo, Won-Seok; Grabowski, Blazej; Neugebauer, Jörg
2017Efficient approach to compute melting properties fully from ab initio with application to CuZhu, Li-Fang; Grabowski, Blazej; Neugebauer, Jörg
2021Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentialsGubaev, Konstantin; Ikeda, Yuji; Tasnádi, Ferenc; Neugebauer, Jörg; Shapeev, Alexander V.; Grabowski, Blazej; Körmann, Fritz
2018GB code: a grain boundary generation codeHadian, Sherry; Grabowski, Blazej; Neugebauer, Jörg
2018Impact of asymmetric martensite and austenite nucleation and growth behavior on the phase stability and hysteresis of freestanding shape-memory nanoparticlesKo, Won-Seok; Grabowski, Blazej; Neugebauer, Jörg
2018A machine learning approach to model solute grain boundary segregationHuber, Liam; Hadian, Raheleh; Grabowski, Blazej; Neugebauer, Jörg
2018Migration mechanisms of a faceted grain boundaryHadian, Raheleh; Grabowski, Blazej; Finnis, Michael W.; Neugebauer, Jörg
2020Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic NiZhu, Li-Fang; Körmann, Fritz; Ruban, Andrei V.; Neugebauer, Jörg; Grabowski, Blazej
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