Browsing by Author Grabowski, Blazej

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Issue DateTitleAuthor(s)
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
2019Ab initio phase stabilities and mechanical properties of multicomponent alloys: a comprehensive review for high entropy alloys and compositionally complex alloysIkeda, Yuji; Grabowski, Blazej; Körmann, Fritz
2017Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperaturesZhang, Xi; Grabowski, Blazej; Körmann, Fritz; Freysoldt, Christoph; Neugebauer, Jörg
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
2021Application of machine-learning for construction of bias potential: a case study of add-atom hyperdynamics and straight screw dislocation migrationNovikov, Ivan S.
2017Atomic 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; Jörg, Neugebauer
2019Basal slip in laves phases: the synchroshear dislocationGuénolé, Julien; Mouhib, Fatim-Zahra; Huber, Liam; Grabowski, Blazej; Korte-Kerzel, Sandra
2018Calculating free energies of point defects from ab initioZhang, Xi; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg
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
2021Crystal structure and phase stability of Co2N: a combined first-principles and experimental studyIkeda, Yuji; Lehmann, Tanja S.; Widenmeyer, Marc; Coduri, Mauro; Grabowski, Blazej; Niewa, Rainer
2015Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transitionKo, Won-Seok; Grabowski, Blazej; Jörg, Neugebauer
2018Dislocation slip transmission through a coherent Σ3{111} copper twin boundary: strain rate sensitivity, activation volume and strength distribution functionMalyar, Nataliya V.; Grabowski, Blazej; Dehm, Gerhard; Kirchlechner, Christoph
2017Efficient approach to compute melting properties fully from ab initio with application to CuZhu, Li-Fang; Grabowski, Blazej; Neugebauer, Jörg
2019Fast anharmonic free energy method with an application to vacancies in ZrCMellan, Thomas A.; Duff, Andrew I.; Grabowski, Blazej; Finnis, Michael W.
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
2019An insight into using DFT data for Calphad modeling of solid phases in the third generation of Calphad databases, a case study for AlBigdeli, Sedigheh; Zhu, Li-Fang; Glensk, Albert; Grabowski, Blazej; Lindahl, Bonnie; Hickel, Tilmann; Selleby, Malin