Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge

被引：22

作者：

Zhong, Sheng-Yi ^{[1
,2
]}

Chen, Zhe ^{[1
]}

Wang, Mingliang ^{[2
]}

Chen, Dong ^{[2
]}

机构：

[1] Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China

[2] Shanghai Jiao Tong Univ, Sch Mat Sci & Engn, Shanghai 200240, Peoples R China

来源：

EUROPEAN PHYSICAL JOURNAL B | 2016年 / 89卷 / 01期

基金：

中国国家自然科学基金;

关键词：

1ST-PRINCIPLES CALCULATIONS; ELECTRONIC-PROPERTIES; AB-INITIO; INTERMETALLIC COMPOUNDS; SINGLE-CRYSTAL; HIGH-PRESSURES; AL; BINARY; MO; SI;

D O I：

10.1140/epjb/e2015-60383-y

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The structural, elastic and thermodynamic properties of the cubic Mo3Si and Mo3Ge intermetallics were investigated using density functional theory within the local density approximation (LDA) and generalized gradient approximation (GGA) methods. The results showed that the structural and elastic properties (i. e., elastic constants, bulk modulus, shear modulus and Young's modulus) derived by the GGA method were in good agreement with the available experimental and theoretical values. Using the quasi-harmonic Debye model, the variations of the Debye temperature, heat capacity and coefficient of thermal expansion under pressure ranging from 0 to 25 GPa and at temperature ranging from 0 to 1800 K were obtained and analyzed for both compounds.

引用

页码：1 / 10

页数：10

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