Fluctuations and thermodynamic response functions in a Lennard-Jones solid

Journal Article · Tue Sep 01 00:00:00 EDT 1992 · Physical Review, B: Condensed Matter; (United States)

DOI:https://doi.org/10.1103/PhysRevB.46.5237· OSTI ID:7172976

Li, M; Johnson, W L ^[1]

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1. Department of Applied Physics, 138-78, California Institute of Technology, Pasadena, California 91125 (United States)

Thermodynamic response functions of a nearest-neighbor Lennard-Jones solid--heat capacity, thermal-expansion coefficient, compressibility, and elastic constants--are calculated directly from fluctuations using molecular-dynamics simulations. The algorithm used is the earlier Parrinello-Rahman molecular dynamics modified to take into account symmetry and rotation invariance of the system under investigation. The convergence is very fast and results are in good agreement with existing Monte Carlo and molecular-dynamics results.

• DOE Contract Number: FG03-86ER45242
• OSTI ID: 7172976
• Journal Information: Physical Review, B: Condensed Matter; (United States), Journal Name: Physical Review, B: Condensed Matter; (United States) Vol. 46:9; ISSN PRBMD; ISSN 0163-1829
• Country of Publication: United States
• Language: English

Related Subjects

665000* -- Physics of Condensed Matter-- (1992-)
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COMPRESSIBILITY
EXPANSION
FUNCTIONS
LENNARD-JONES POTENTIAL
MECHANICAL PROPERTIES
PHYSICAL PROPERTIES
POTENTIALS
RESPONSE FUNCTIONS
SOLIDS
THERMAL EXPANSION
THERMODYNAMIC PROPERTIES