Phase diagram of a Lennard-Jones solid

Journal Article · Tue Dec 14 23:00:00 EST 1993 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.465389· OSTI ID:5799298

Choi, Y; Ree, T ^[1]; Ree, F H ^[2]

---

1. Department of Chemistry, Korea Advanced Institute of Science and Technology, Taejon (Korea, Republic of)
2. University of California, Lawrence Livermore National Laboratory, Livermore, California 94551 (United States)

A phase diagram of a Lennard-Jones solid at [ital kT]/[epsilon][ge]0.8 is constructed by our recent perturbation theory. It shows the stability of the face-centered-cubic phase except within a small pressure and temperature domain, where the hexagonal-close packed phase may occur. The theory predicts anharmonic contributions to the Helmholtz free energy (important to the crystal stability) in good agreement with Monte Carlo data.

• DOE Contract Number: W-7405-ENG-48
• OSTI ID: 5799298
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 99:12; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DIAGRAMS
ENERGY
FCC LATTICES
FREE ENERGY
HCP LATTICES
HEXAGONAL LATTICES
LENNARD-JONES POTENTIAL
PERTURBATION THEORY
PHASE DIAGRAMS
PHYSICAL PROPERTIES
POTENTIALS
SOLIDS
STABILITY
TEMPERATURE RANGE
THERMODYNAMIC PROPERTIES