Thermodynamic calculations for bcc sodium at high pressures

Thermodynamic calculations for bcc sodium at high pressures

Molecular-dynamic calculations for bcc pseudopotential sodium are compared to experiment for the 300-K pressure-volume curve to 300 kbar, and for the adiabatic pressure derivative of temperature, and the Grueneisen parameter, to 32 kbar. This comparison supports both the pseudopotential model of sod...

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Veröffentlicht in:Phys. Rev. B: Condens. Matter; (United States) 1984-10, Vol.30 (7), p.3929-3932
Hauptverfasser: STRAUB, G. K, WALLACE, D. C
Format: Artikel
Sprache:eng
Schlagworte:
360104 - Metals & Alloys- Physical Properties
ADIABATIC PROCESSES
ALKALI METALS
ANHARMONIC CRYSTALS
BCC LATTICES
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CRYSTALS
CUBIC LATTICES
ELEMENTS
Exact sciences and technology
GRUENEISEN CONSTANT
MATERIALS SCIENCE
MEDIUM TEMPERATURE
METALS
Metals, semimetals and alloys
Phase diagrams and microstructures developed by solidification and solid-solid phase transformations
PHYSICAL PROPERTIES
Physics
SODIUM
Specific materials
Thermal properties of condensed matter
Thermal properties of crystalline solids
THERMODYNAMIC PROPERTIES
VERY HIGH PRESSURE
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Zusammenfassung:Molecular-dynamic calculations for bcc pseudopotential sodium are compared to experiment for the 300-K pressure-volume curve to 300 kbar, and for the adiabatic pressure derivative of temperature, and the Grueneisen parameter, to 32 kbar. This comparison supports both the pseudopotential model of sodium, and the use of molecular dynamics to calculate anharmonic contributions to thermodynamic functions for crystals at high temperatures.
ISSN:0163-1829
1095-3795
DOI:10.1103/PhysRevB.30.3929