Thermodynamically constrained correction to ab initio equations of state
Journal Article
·
· Journal of Applied Physics
- HEDP Theory, Sandia National Laboratories, Albuquerque, New Mexico 87185-1189 (United States)
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.
- OSTI ID:
- 22306162
- Journal Information:
- Journal of Applied Physics, Vol. 116, Issue 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-8979
- Country of Publication:
- United States
- Language:
- English
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