Thermodynamics of solid and liquid embedded-atom-method metals: A variational study

Journal Article · Mon Apr 01 04:00:00 EST 1991 · Journal of Chemical Physics; (USA)

DOI:https://doi.org/10.1063/1.460547· OSTI ID:5736552

LeSar, R ^[1]; Najafabadi, R; Srolovitz, D J ^[2]

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1. Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545 (USA)
2. Department of Materials Science and Engineering, University of Michigan, Ann Arbor, Michigan, 48109 (USA)

We present results of variational calculations of the Helmholtz free energy and the thermodynamic properties of a series of metallic liquids and solids (Ag, Au, Cu, Ni, Pd, Pt) described by embedded-atom-method potentials. For the solids, we use a variational procedure based on an Einstein-model reference state. The free energies of liquids are calculated with an approximate variational method proposed by Ross. At the respective melting points, the present results for the Helmholtz free energy are within about 1% of the results of accurate Monte Carlo (MC) calculations with the same interaction potentials, both for the fluid and the solid. The average error in the melting points calculated with the present procedure relative to Monte Carlo results is about 7.5%. The internal energies and entropies are compared to MC results, and show, in general, good agreement.

• DOE Contract Number: FG02-88ER45367
• OSTI ID: 5736552
• Journal Information: Journal of Chemical Physics; (USA), Journal Name: Journal of Chemical Physics; (USA) Vol. 94:7; ISSN JCPSA; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
360104* -- Metals & Alloys-- Physical Properties
COPPER
ELEMENTS
ENERGY
ENTROPY
FLUIDS
FREE ENERGY
GOLD
LIQUID METALS
LIQUIDS
METALS
NICKEL
PALLADIUM
PHYSICAL PROPERTIES
PLATINUM
PLATINUM METALS
SILVER
SOLIDS
THERMODYNAMIC PROPERTIES
TRANSITION ELEMENTS
VARIATIONAL METHODS