期刊
PHYSICAL REVIEW B
卷 100, 期 2, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.100.024303
关键词
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资金
- Engineering and Physical Sciences Research Council [EP/P022561/1]
- EPSRC [EP/P020194, EP/K008749/1, EP/M018563/1]
- Alexander von Humboldt-Stiftung award
- STFC Hartree Centre's Innovation, Return on Research program - UK Department for Business, Energy & Industrial Strategy
- European Research Council (ERC) under the European Union Horizon 2020 research and innovation program [639211]
- EPSRC [EP/P022561/1, EP/K008749/1, EP/M018563/1] Funding Source: UKRI
We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature-dependent free energy of a crystal. The method strikes an effective balance between accuracy and computational efficiency, showing a x 10 speedup on comparable free energy approaches at the level of density functional theory, with average errors less than 1 meV/atom. As a demonstration we make predictions on the thermodynamics of substoichiometric ZrCx, including vacancy concentration and heat capacity.
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