First Principles Calculations of Vibrational Free Energy Estimated by the Quasi-Harmonic Approximation

被引：2

作者：

Nishitani, Shigeto R. ^{[1
]}

Takeda, Ryohei ^{[1
]}

Ishii, Hideki ^{[1
,2
]}

Yamamoto, Yosuke ^{[1
]}

Kaneko, Tadaaki ^{[2
]}

机构：

[1] Kwansei Gakuin Univ, Dept Informat, Sanda, Hyogo 6691337, Japan

[2] Kwansei Gakuin Univ, Dept Phys, Sanda, Hyogo 6691337, Japan

来源：

JOURNAL OF THE JAPAN INSTITUTE OF METALS | 2009年 / 73卷 / 08期

关键词：

Einstein lattice; phonon; thermal expansion; SiC; polytypes; binary; INITIO MOLECULAR-DYNAMICS; WAVE BASIS-SET; THERMAL-EXPANSION; METALS; TRANSITION; POLYTYPE; SYSTEM;

D O I：

10.2320/jinstmet.73.566

中图分类号：

TF [冶金工业];

学科分类号：

0806 ;

摘要：

The quasi-harmonic approximation is a powerful tool for predicting the vibrational free energy using the first principles calculations. This method with the phonon density of states shows reliable estimation of the thermal expansion and the relative stabilities of SiC polytypes. For the binary systems, we derived a cancelling condition of the vibrational free energy change due to the phase separations within the first order approximation in terms of the nearest bond pair interaction.

引用

页码：566 / 570

页数：5

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