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

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.Peer Reviewedhttp://deepblue.lib.umich.edu/bitstream/2027.42/69383/2/JCPSA6-94-7-5090-1.pd