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Title: Thermodynamically constrained correction to ab initio equations of state

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.
Authors:
;  [1]
  1. HEDP Theory, Sandia National Laboratories, Albuquerque, New Mexico 87185-1189 (United States)
Publication Date:
OSTI Identifier:
22306162
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 1; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
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