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Self-consistent-average-phonon equation of state. II. Comparison with solid-rare-gas experiments

Journal Article · · Phys. Rev. B: Condens. Matter; (United States)
; ; ; ;
The self-consistent-phonon (SCP) formalisms have proved valuable in calculating the anharmonic contributions to lattice-dynamic properties. Replacing the sum over frequencies in the SCP formalism by appropriate functions of the average phonon frequencies yields simple equations of state for solids. This method is called the self-consistent-average-phonon (SCAP) formalism. With the use of empirical Lennard-Jones potentials for neon, argon, krypton, and xenon, the specific heat, lattice parameter, bulk modulus, thermal expansion coefficient, and pressure have been calculated over a range of volumes and temperatures. The SCAP results are compared with the SCP, the improved self-consistent-phonon (ISCP), and experiment for Ar. The ISCP and SCAP are then compared with experiment for Ne, Kr, and Xe. With the use of an empirical Lindemann constant at zero pressure, curves for the pressure along the melting line of solid Ar, Kr, Xe, and Ne are calculated. The agreement between the SCAP results and experiment over a wide temperature range varies from good (better than 10%) to excellent (better than 1%), and establishes the value of using the SCAP formalism to calculate the thermodynamic properties of solids having anharmonic interatomic forces.
Research Organization:
Queens College of the City University of New York, Flushing, New York 11367
OSTI ID:
5788960
Journal Information:
Phys. Rev. B: Condens. Matter; (United States), Journal Name: Phys. Rev. B: Condens. Matter; (United States) Vol. 25:2; ISSN PRBMD
Country of Publication:
United States
Language:
English

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Related Subjects

640301* -- Atomic
Molecular & Chemical Physics-- Beams & their Reactions
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
ARGON
ELEMENTS
EQUATIONS
EQUATIONS OF STATE
FLUIDS
GASES
KRYPTON
LATTICE PARAMETERS
LATTICE VIBRATIONS
LENNARD-JONES POTENTIAL
MELTING
NEON
NONMETALS
PHASE TRANSFORMATIONS
PHONONS
PHYSICAL PROPERTIES
POTENTIALS
PRESSURE DEPENDENCE
QUASI PARTICLES
RARE GASES
SOLIDS
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
THERMODYNAMIC PROPERTIES
XENON