Improved method of calculating ab initio high-temperature thermodynamic 
properties with application to ZrC

Duff, Andrew I.; Davey, Theresa; Korbmacher, Dominique; Glensk, Albert; Grabowski, Blazej; Neugebauer, Jörg; Finnis, Mike W.

doi:10.1103/PhysRevB.91.214311

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Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC

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Korbmacher, Dominique
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Glensk, Albert
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Grabowski, Blazej
Computational Phase Studies, Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Neugebauer, Jörg
Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;

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Duff, A. I., Davey, T., Korbmacher, D., Glensk, A., Grabowski, B., Neugebauer, J., et al. (2015). Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC. Physical Review B, 91(21): 214311. doi:10.1103/PhysRevB.91.214311.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-B4A3-8

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