Theoretical study of thermodynamic properties of metal Be

被引：4

作者：

Song Hai-Feng ^{[1
]}

Liu Hai-Feng ^{[1
]}

机构：

[1] Inst Appl Phys & Computat Math, Beijing 100088, Peoples R China

来源：

ACTA PHYSICA SINICA | 2007年 / 56卷 / 05期

关键词：

thermodynamics properties; equation of state; first-principles calculations;

D O I：

10.7498/aps.56.2833

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present first-principles calculations combined with mean-field potential model to study the thermodynamic properties of hexagonal-close-packed (hcp) Be for pressures up to 150 GPa and temperatures up to 1500 K, including the properties of Be under ambient conditions, the isothermal equation of state up to high pressure, the temperature dependence of equilibrium volumes and bulk modulus under ambient pressure, and Hugoniot curve in the P-V plane. The equation of state at zero temperature is computed based on density-functional theory within the generalized-gradient approximation. The vibrational contributions are calculated by the mean-field potential model. Due to high Debye temperature of Be, we consider the zero-point energy correction to the free energy. The calculated properties are in good agreement with available static and shock-wave experimental measurements.

引用

页码：2833 / 2837

页数：5

共 28 条

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