期刊
JOURNAL OF APPLIED PHYSICS
卷 116, 期 1, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.4885417
关键词
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资金
- NNSA ASC/PEM program at Sandia
- U.S. Department of Energys National Nuclear Security Administration [DE-AC04-94AL85000]
We show how equations of state generated by density functional theory methods can be augmented to match experimental data without distorting the correct behavior in the high-and low-density limits. The technique is thermodynamically consistent and relies on knowledge of the density and bulk modulus at a reference state and an estimation of the critical density of the liquid phase. We apply the method to four materials representing different classes of solids: carbon, molybdenum, lithium, and lithium fluoride. It is demonstrated that the corrected equations of state for both the liquid and solid phases show a significantly reduced dependence of the exchange-correlation functional used. (C) 2014 AIP Publishing LLC.
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