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Erscheinungsdatum	Titel	Autor(en)
2019	Ab initio based method to study structural phase transitions in dynamically unstable crystals, with new insights on the β to ω transformation in titanium	Korbmacher, Dominique; Glensk, Albert; Duff, Andrew Ian; Finnis, Michael W.; Grabowski, Blazej; Neugebauer, Jörg
2015	Development and application of a Ni-Ti interatomic potential with high predictive accuracy of the martensitic phase transition	Ko, Won-Seok; Grabowski, Blazej; Neugebauer, Jörg
2017	Accurate electronic free energies of the 3d, 4d, and 5d transition metals at high temperatures	Zhang, Xi; Grabowski, Blazej; Körmann, Fritz; Freysoldt, Christoph; Neugebauer, Jörg
2020	Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys	Ishibashi, Shoji; Ikeda, Yuji; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg
2018	Anomalous phonon lifetime shortening in paramagnetic CrN caused by spin-lattice coupling: a combined spin and ab Initio molecular dynamics study	Stockem, Irina; Bergman, Anders; Glensk, Albert; Hickel, Tilmann; Körmann, Fritz; Grabowski, Blazej; Neugebauer, Jörg; Alling, Björn
2020	Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: application to Al and magnetic Ni	Zhu, Li-Fang; Körmann, Fritz; Ruban, Andrei V.; Neugebauer, Jörg; Grabowski, Blazej
2016	Atomistic migration mechanisms of atomically flat, stepped, and kinked grain boundaries	Hadian, Raheleh; Grabowski, Blazej; Race, Christopher Peter; Neugebauer, Jörg
2016	Strong impact of lattice vibrations on electronic and magnetic properties of paramagnetic Fe revealed by disordered local moments molecular dynamics	Alling, Björn; Körmann, Fritz; Grabowski, Blazej; Glensk, Albert; Abrikosov, Igor A.; Neugebauer, Jörg
2018	Migration mechanisms of a faceted grain boundary	Hadian, Raheleh; Grabowski, Blazej; Finnis, Michael W.; Neugebauer, Jörg
2019	Phonon lifetimes throughout the Brillouin zone at elevated temperatures from experiment and ab Initio	Glensk, Albert; Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg; Neuhaus, Jürgen; Hradil, Klaudia; Petry, Winfried; Leitner, Michael