Thermal Properties of Divalent Metal Oxides: CaO as a Prototype

被引:1
|
作者
Bhatt, N. K. [1 ]
Thakore, B. Y. [1 ]
Vyas, P. R. [2 ]
Vahora, A. Y. [1 ]
Jani, A. R. [1 ]
机构
[1] Sardar Patel Univ, Dept Phys, Vallabh Vidyanagar 388120, Gujarat, India
[2] Gujarat Univ, Dept Phys, Ahmadabad 380009, Gujarat, India
来源
ADVANCES IN MATERIALS SCIENCE AND TECHNOLOGY (AMST) | 2014年 / 209卷
关键词
anharmonicity; vacancy; mean-field potential; thermal properties; CaO; FIELD POTENTIAL APPROACH; HIGH-TEMPERATURE; MGO;
D O I
10.4028/www.scientific.net/SSP.209.190
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Commonly employed quasiharmonic approximation (QHA) is inadequate to account for intrinsic anharmonism such as phonon-phonon interaction, vacancy contribution, etc. Though anharmonic contributions are important at high-T and low-P, complete ab initio calculations are scanty due largely to laborious computational requirements. Nevertheless, some simple semi-empirical schemes can be used effectively to incorporate the anharmonism. We have proposed a simple computational scheme to include the effect of vacancy directly into the description within the mean-field potential approach, which calculates vibrational free energy of ions. Validity of the scheme is verified by taking CaO as a test case. Equilibrium properties at (T,P) = (0,0) is obtained within the tight-binding second-moment approximation (TB-SMA), whose parameters were determined using ultrasoft plane-wave pseudopotential within generalized gradient approximation. Present findings for thermal expansion and high-T EOS clearly show perceptible improvement over the case when vacancy contribution was not included. Some related thermodynamic properties are also calculated and compared with the available experimental and theoretical data.
引用
收藏
页码:190 / +
页数:2
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