Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 96, Issue 5, Pages 501-506Publisher
WILEY
DOI: 10.1002/qua.10769
Keywords
Gruneisen constant; mean-field potential approach; quasiharmonic theory; thermodynamic quantities
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Adopting the quasiharmonic approximation, a newly developed classical mean-field potential (MFP) approach is extended to the quantum case. Two new Debye temperature expressions, which are in accordance with the thermodynamic theory of Dugdale and MacDonald and with the free volume theory, respectively, are derived in addition to the well-known expression of Slater. The Gruneisen law is now implied explicitly in the Debye temperature expression, and therefore no additional conditions for the Gruneisen constant are needed for realistic thermodynamic calculations. The thermal expansion and specific heat of Na, Cu, Mo, Ta, and Th have been calculated from 10 K up to the melting point. (C) 2003 Wiley Periodicals, Inc.
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