Elastic properties of rutile TiO2 at high temperature

被引：0

作者：

Wang Yan-Ju

Chang Jing

Tan Li-Na

Chen Xiang-Rong ^{[1
]}

机构：

[1] Sichuan Univ, Coll Phys Sci & Technol, Chengdu 610064, Peoples R China

[2] Sichuan Univ, Inst Atom & Mol Phys, Chengdu 610065, Peoples R China

[3] Chinese Acad Sci, Int Ctr Mat Phys, Shenyang 110016, Peoples R China

来源：

CHINESE PHYSICS LETTERS | 2007年 / 24卷 / 09期

关键词：

D O I：

暂无

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

Dependence of elastic properties on temperature for rutile TiO2 is investigated by the Cambridge Serial Total Energy Package (CASTEP) program in the frame of density function theory (DFT) and the quasi-harmonic Debye model. The six independent elastic constants of rutile TiO2 at high temperature are theoretically obtained for the first time. It is found that with increasing temperature, the elastic constants will decrease monotonically. Moreover, we successfully obtain the polycrystalline moduli B-H and G(H), as well as the Debye temperature Theta(D).

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页码：2642 / 2645

页数：4

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