Thermodynamically constrained correction to ab initio equations of state

Journal Article · Mon Jul 07 00:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4885417· OSTI ID:22306162

French, Martin; Mattsson, Thomas R. ^[1]

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1. 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, Journal Name: Journal of Applied Physics Journal Issue: 1 Vol. 116; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CARBON
CORRECTIONS
DENSITY
DENSITY FUNCTIONAL METHOD
EQUATIONS OF STATE
LIQUIDS
LITHIUM
LITHIUM FLUORIDES
MATERIALS
MOLYBDENUM
SOLIDS
THERMODYNAMIC ACTIVITY