Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

doi:10.1088/1674-1056/21/8/080508

中国物理B ›› 2012, Vol. 21 ›› Issue (8): 80508-080508.doi: 10.1088/1674-1056/21/8/080508

Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

张达^a, 孙久勋^{a b}

a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;
b Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, Mianyang 621900, China

收稿日期:2011-12-05 修回日期:2012-01-06 出版日期:2012-07-01 发布日期:2012-07-01
基金资助:
Project supported by the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No. 10876008).

Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

Zhang Da (张达)^a, Sun Jiu-Xun (孙久勋 )^{a b}

a Department of Applied Physics, University of Electronic Science and Technology of China, Chengdu 610054, China;
b Laboratory for Shock Wave and Detonation Physics Research, Southwest Institute of Fluid Physics, Mianyang 621900, China

Received:2011-12-05 Revised:2012-01-06 Online:2012-07-01 Published:2012-07-01
Contact: Sun Jiu-Xun E-mail:sjx@uestc.edu.cn
Supported by:
Project supported by the Joint Fund of National Natural Science Foundation of China and China Academy of Engineering Physics (Grant No. 10876008).

摘要/Abstract

摘要： A simple equation of state (EOS) in wide ranges of pressure and temperature is constructed within the Mie-Grüneisen-Debye framework. Instead of the popular Birch-Murnaghan and Vinet EOS, we employ a five-parameter cold energy expression to represent the static EOS term, which can correctly produce cohesive energy without any spurious oscillations in extreme compression and expansion region. We developed a Padé approximation-based analytic Debye quasiharmonic model with high accuracy which improves the performance of EOS in low temperature region. The anharmonic effect is taken into account by using a semi-empirical approach. Its reasonability is verified by the fact that the total thermal pressure tends to the lowest-order anharmonic expansion in the literature at low temperature, and tends to ideal-gas limitation at high temperature, which is physically correct. Besides, based on this approach, the anharmonic thermal pressure can be expressed in the Grüneisen form, which is convenient for applications. The proposed EOS is used to study the thermodynamic properties of MgO including static and shock compression conditions, and the results are very satisfactory as compared with the experimental data.

关键词: equation of state, cohesive energy, anharmonic effect, high temperature and pressure

Abstract: A simple equation of state (EOS) in wide ranges of pressure and temperature is constructed within the Mie-Grüneisen-Debye framework. Instead of the popular Birch-Murnaghan and Vinet EOS, we employ a five-parameter cold energy expression to represent the static EOS term, which can correctly produce cohesive energy without any spurious oscillations in extreme compression and expansion region. We developed a Padé approximation-based analytic Debye quasiharmonic model with high accuracy which improves the performance of EOS in low temperature region. The anharmonic effect is taken into account by using a semi-empirical approach. Its reasonability is verified by the fact that the total thermal pressure tends to the lowest-order anharmonic expansion in the literature at low temperature, and tends to ideal-gas limitation at high temperature, which is physically correct. Besides, based on this approach, the anharmonic thermal pressure can be expressed in the Grüneisen form, which is convenient for applications. The proposed EOS is used to study the thermodynamic properties of MgO including static and shock compression conditions, and the results are very satisfactory as compared with the experimental data.

Key words: equation of state, cohesive energy, anharmonic effect, high temperature and pressure

中图分类号: (Thermodynamic functions and equations of state)

05.70.Ce

64.30.Jk (Equations of state of nonmetals) 62.50.-p (High-pressure effects in solids and liquids)

张达, 孙久勋 . Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO[J]. 中国物理B, 2012, 21(8): 80508-080508.

Zhang Da (张达), Sun Jiu-Xun (孙久勋 ). Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO[J]. Chin. Phys. B, 2012, 21(8): 80508-080508.

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Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

Equation of state for solids with considering cohesive energy and anharmonic effect and its application to MgO

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