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Mean-field potential approach to the quasiharmonic theory of solids
KTH, Superseded Departments, Materials Science and Engineering.
2004 (English)In: International Journal of Quantum Chemistry, ISSN 0020-7608, E-ISSN 1097-461X, Vol. 96, no 5, 501-506 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2004. Vol. 96, no 5, 501-506 p.
Keyword [en]
Gruneisen constant, mean-field potential approach, quasiharmonic, theory, thermodynamic quantities, thermodynamic properties, thermal-properties, ab-initio, approximation, transition, expansion, dynamics, elements, metals, iron
National Category
Materials Engineering
URN: urn:nbn:se:kth:diva-23115DOI: 10.1002/qua.10769ISI: 000188434300006ScopusID: 2-s2.0-1142303813OAI: diva2:341813
QC 20100525 QC 20111027Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2011-10-27Bibliographically approved

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Ahuja, RajeevJohansson, Börje
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ReferencesLink to record
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