Classical mean-field approach for thermodynamics: Ab initio thermophysical properties of cerium

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

For evaluating the vibrational contribution of the lattice ion to the total free energy, an attempt is made to propose a classical mean-field model without involving any adjustable parameter, where the mean-field potential (Formula presented) seen by the lattice ion, is simply constructed in terms of the 0 K total energy. It is shown that as a second-order approximation of the mean-field potential, the well-known Dugdale and MacDonald expression of the Grüneisen parameter (Formula presented) is explicitly deduced. Furthermore, an ab initio scheme for calculating the various kinds of thermodynamic properties of a substance is developed. Our approach permits efficient computation. By taking Ce metal as a prototype, the ab initio calculated results show that at 590 K, the γ-Ce is more stable than α-Ce, and the experimental 300 K isotherm and the Hugoniot state are reproduced excellently.

Original languageEnglish (US)
Pages (from-to)R11863-R11866
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number18
DOIs
StatePublished - Jan 1 2000

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Cerium
thermophysical properties
cerium
Thermodynamic properties
Thermodynamics
potential fields
Ions
thermodynamics
Free energy
Isotherms
Metals
ions
isotherms
thermodynamic properties
free energy
prototypes
approximation
metals
energy

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

Cite this

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abstract = "For evaluating the vibrational contribution of the lattice ion to the total free energy, an attempt is made to propose a classical mean-field model without involving any adjustable parameter, where the mean-field potential (Formula presented) seen by the lattice ion, is simply constructed in terms of the 0 K total energy. It is shown that as a second-order approximation of the mean-field potential, the well-known Dugdale and MacDonald expression of the Gr{\"u}neisen parameter (Formula presented) is explicitly deduced. Furthermore, an ab initio scheme for calculating the various kinds of thermodynamic properties of a substance is developed. Our approach permits efficient computation. By taking Ce metal as a prototype, the ab initio calculated results show that at 590 K, the γ-Ce is more stable than α-Ce, and the experimental 300 K isotherm and the Hugoniot state are reproduced excellently.",
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Classical mean-field approach for thermodynamics : Ab initio thermophysical properties of cerium. / Wang, Yi.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 61, No. 18, 01.01.2000, p. R11863-R11866.

Research output: Contribution to journalArticle

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