Publications of Blazej Grabowski

Srinivasan, P.; Shapeev, A.; Neugebauer, J.; Körmann, F.; Grabowski, B.: Anharmonicity in bcc refractory elements: A detailed ab initio analysis. Physical Review B 107 (1), 014301 (2023)

Zhou, Y.; Srinivasan, P.; Körmann, F.; Grabowski, B.; Smith, R.; Goddard, P.; Duff, A. I.: Thermodynamics up to the melting point in a TaVCrW high entropy alloy: Systematic ab initio study aided by machine learning potentials. Physical Review B 105 (21), 214302 (2022)

Dsouza, R.; Huber, L.; Grabowski, B.; Neugebauer, J.: Approximating the impact of nuclear quantum effects on thermodynamic properties of crystalline solids by temperature remapping. Physical Review B 105 (18), 184111 (2022)

Novikov, I.; Grabowski, B.; Körmann, F.; Shapeev, A.: Magnetic Moment Tensor Potentials for collinear spin-polarized materials reproduce different magnetic states of bcc Fe. npj Computational Materials 8 (1), 13 (2022)

Ikeda, Y.; Gubaev, K.; Neugebauer, J.; Grabowski, B.; Körmann, F.: Chemically induced local lattice distortions versus structural phase transformations in compositionally complex alloys. npj Computational Materials 7 (1), 34 (2021)

Gubaev, K.; Ikeda, Y.; Tasnádi, F.; Neugebauer, J.; Shapeev, A.; Grabowski, B.; Körmann, F.: Finite-temperature interplay of structural stability, chemical complexity, and elastic properties of bcc multicomponent alloys from ab initio trained machine-learning potentials. Physical Review Materials 5 (7), 073801 (2021)

Gupta, A.; Tas, B.; Korbmacher, D.; Dutta, B.; Neitzel, Y.; Grabowski, B.; Hickel, T.; Esin, V.; Divinski, S. V.; Wilde, G. et al.; Neugebauer, J.: A Combined Experimental and First-Principles Based Assessment of Finite-Temperature Thermodynamic Properties of Intermetallic Al₃Sc. Materials 14 (8), 1837 (2021)

Zhu, L.-F.; Janßen, J.; Ishibashi, S.; Körmann, F.; Grabowski, B.; Neugebauer, J.: A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 187 (11), 110065 (2021)

Ko, W.-S.; Stukowski, A.; Hadian, R.; Nematollahi, G. A.; Jeon, J. B.; Choi, W. S.; Dehm, G.; Neugebauer, J.; Kirchlechner, C.; Grabowski, B.: Atomistic deformation behavior of single and twin crystalline Cu nanopillars with preexisting dislocations. Acta Materialia 197, pp. 54 - 68 (2020)

Zhang, J.; Cann, J. L.; Maisel, S.; Qu, K.; Plancher, E.; Springer, H.; Povoden-Karadeniz, E.; Gao, P.; Ren, Y.; Grabowski, B. et al.; Tasan, C. C.: Design of a V–Ti–Ni alloy with superelastic nano-precipitates. Acta Materialia 196, pp. 710 - 722 (2020)

Rogal, L.; Ikeda, Y.; Lai, M.; Körmann, F.; Kalinowska, A.; Grabowski, B.: Design of a dual-phase hcp-bcc high entropy alloy strengthened by ω nanoprecipitates in the Sc–Ti–Zr–Hf–Re system. Materials and Design 192, 108716 (2020)

Zhu, L.-F.; Körmann, F.; Ruban, A. V.; Neugebauer, J.; Grabowski, B.: Performance of the standard exchange-correlation functionals in predicting melting properties fully from first principles: Application to Al and magnetic Ni. Physical Review B 101 (14), 144108 (2020)

Ishibashi, S.; Ikeda, Y.; Körmann, F.; Grabowski, B.; Neugebauer, J.: Correlation analysis of strongly fluctuating atomic volumes, charges, and stresses in body-centered cubic refractory high-entropy alloys. Physical Review Materials 4 (2), 023608 (2020)

Ferrari, A.; Dutta, B.; Gubaev, K.; Ikeda, Y.; Srinivasan, P.; Grabowski, B.; Körmann, F.: Frontiers in atomistic simulations of high entropy alloys. Journal of Applied Physics 128 (15), 150901 (2020)

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)

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)

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)

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)

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)