First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Y. Wang; Z. K. Liu; L. Q. Chen; L. Burakovsky; R. Ahuja

doi:10.1063/1.2219081

First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Y. Wang
, Z. K. Liu
, L. Q. Chen
, L. Burakovsky
, R. Ahuja

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

32 Scopus citations

Abstract

Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.

Original language	English (US)
Article number	023533
Journal	Journal of Applied Physics
Volume	100
Issue number	2
DOIs	https://doi.org/10.1063/1.2219081
State	Published - 2006

All Science Journal Classification (ASJC) codes

General Physics and Astronomy

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10.1063/1.2219081

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title = "First-principles calculations on MgO: Phonon theory versus mean-field potential approach",

abstract = "Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.",

author = "Y. Wang and Liu, \{Z. K.\} and Chen, \{L. Q.\} and L. Burakovsky and R. Ahuja",

note = "Funding Information: The work described in this paper was supported by a grant from the National Science Foundation (Grant \# CES-8708834). The contin- ued research support from Dr. E. Bryan, National Science Foundation, and the assistance of Mr. S. D. Gunasekera and Mr. R. A. Ra-japakse, former graduate students of New Jersey Institute of Technology, are gratefully acknowledged. The authors also acknowledge the suggestions made by the three reviewers and the editorial board member, which significantly improved the presentation.",

year = "2006",

doi = "10.1063/1.2219081",

language = "English (US)",

volume = "100",

journal = "Journal of Applied Physics",

issn = "0021-8979",

publisher = "American Institute of Physics",

number = "2",

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TY - JOUR

T1 - First-principles calculations on MgO

T2 - Phonon theory versus mean-field potential approach

AU - Wang, Y.

AU - Liu, Z. K.

AU - Chen, L. Q.

AU - Burakovsky, L.

AU - Ahuja, R.

N1 - Funding Information: The work described in this paper was supported by a grant from the National Science Foundation (Grant # CES-8708834). The contin- ued research support from Dr. E. Bryan, National Science Foundation, and the assistance of Mr. S. D. Gunasekera and Mr. R. A. Ra-japakse, former graduate students of New Jersey Institute of Technology, are gratefully acknowledged. The authors also acknowledge the suggestions made by the three reviewers and the editorial board member, which significantly improved the presentation.

PY - 2006

Y1 - 2006

N2 - Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.

AB - Various thermodynamic properties of MgO were studied using both ab initio phonon theory and the mean-field potential (MFP) approach. They include thermal pressure, thermal expansion, the 300 K equation of state, and the shock Hugoniot. It is found that the results of ab initio phonon theory and the MFP approach agree with each other, except that ab initio phonon theory gave a poor description of the thermal pressure when temperature became relatively high.

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JO - Journal of Applied Physics

JF - Journal of Applied Physics

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M1 - 023533

ER -

First-principles calculations on MgO: Phonon theory versus mean-field potential approach

Abstract

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