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Quantitative Limits of DFT Phase Transitions: Importance of Anharmonicity, Point Defects and Exchange-Correlation Functionals

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

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Grabowski, B. (2012). Quantitative Limits of DFT Phase Transitions: Importance of Anharmonicity, Point Defects and Exchange-Correlation Functionals. Talk presented at Workshop on "Simulation of Complex Microstructure Pathways for Alloy Design." McMaster University, Hamilton, Canada. 2012-11-29 - 2012-11-30.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0019-2647-5
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