### 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 language | English (US) |
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Pages (from-to) | R11863-R11866 |

Journal | Physical Review B - Condensed Matter and Materials Physics |

Volume | 61 |

Issue number | 18 |

DOIs | |

State | Published - Jan 1 2000 |

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### All Science Journal Classification (ASJC) codes

- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics

### Cite this

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**Classical mean-field approach for thermodynamics : Ab initio thermophysical properties of cerium.** / Wang, Yi.

Research output: Contribution to journal › Article

TY - JOUR

T1 - Classical mean-field approach for thermodynamics

T2 - Ab initio thermophysical properties of cerium

AU - Wang, Yi

PY - 2000/1/1

Y1 - 2000/1/1

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0001709298&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0001709298&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.61.R11863

DO - 10.1103/PhysRevB.61.R11863

M3 - Article

AN - SCOPUS:0001709298

VL - 61

SP - R11863-R11866

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 18

ER -