The Grueneisen parameter at high pressure - A molecular dynamical study

Details The Grueneisen parameter at high pressure - A molecular dynamical study The Grueneisen parameter at high pressure - A molecular dynamical study

Aug 1985

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1985pepi...39..167b&link_type=abstract

Physics of the Earth and Planetary Interiors (ISSN 0031-9201), vol. 39, Aug. 1985, p. 167-177.

Physics

30

Equations Of State, Gruneisen Constant, High Pressure, Molecular Theory, Thermodynamic Properties, Computerized Simulation, Face Centered Cubic Lattices, Temperature Dependence

Scientific paper

The method of molecular dynamics is used to calculate values for the thermal Grueneisen parameter, gamma, for a face-centered cubic crystal with several simple central force atomic potential functions at three compressions for comparison with free volume and acoustic gamma formulations. Neither is found to agree with the computer experiments. A defect in the free-volume formula for gamma is shown to arise from the assumption that motions of neighboring atoms in a crystal at high temperature are uncorrelated whereas the computer models demonstrate a 25-35 percent correlation of in-line motions and 5 percent correlation of transverse motions. The formula can be modified to allow for the empirically observed correlations, but it is concluded that there are still difficulties in analytical approaches to equation-of-state studies of the earth's deep interior and that the computer modelling method of molecular dynamics has important advantages.

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