期刊
JOURNAL OF PHYSICS-CONDENSED MATTER
卷 14, 期 11, 页码 2975-3000出版社
IOP Publishing Ltd
DOI: 10.1088/0953-8984/14/11/311
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资金
- Engineering and Physical Sciences Research Council [1398603] Funding Source: researchfish
The calculation of total energy from electronic structure is now well established, and recent interest has moved to evaluation of free energies and equations of state. This paper discusses various methods for evaluating free energies, for equilibrium phases, for reaction pathways and for phase transformations.
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