The Grüneisen parameter at high pressure: a molecular dynamical study

Barton M.A. and Stacey F.D. (1985) The Grüneisen parameter at high pressure: a molecular dynamical study. Physics of the Earth and Planetary Interiors, 39 3: 167-177. doi:10.1016/0031-9201(85)90087-1

Author Barton M.A.
Stacey F.D.
Title The Grüneisen parameter at high pressure: a molecular dynamical study
Journal name Physics of the Earth and Planetary Interiors   Check publisher's open access policy
ISSN 0031-9201
Publication date 1985-01-01
Sub-type Article (original research)
DOI 10.1016/0031-9201(85)90087-1
Volume 39
Issue 3
Start page 167
End page 177
Total pages 11
Subject 1908 Geophysics
1912 Space and Planetary Science
3101 Physics and Astronomy (miscellaneous)
3103 Astronomy and Astrophysics
1900 Earth and Planetary Sciences
2300 Environmental Science
Abstract The method of molecular dynamics is used to calculate values for the thermal Grüneisen parameter, γ, for a face-centred cubic crystal with several simple central force atomic potential functions at three compressions for comparison with free volume and acoustic γ formulations. Neither is found to agree with the computer experiments. A defect in the free-volume formula for γ is shown to arise from the assumption that motions of neighbouring atoms in a crystal at high temperature are uncorrelated whereas the computer models demonstrate a 25-35% correlation of in-line motions and 5% 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.
Q-Index Code C1
Institutional Status Unknown

Document type: Journal Article
Sub-type: Article (original research)
Collection: Scopus Import
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Citation counts: TR Web of Science Citation Count  Cited 56 times in Thomson Reuters Web of Science Article | Citations
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