Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge
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- 作者：Sheng-Yi Zhong ; Zhe Chen ; Mingliang Wang ; Dong Chen
- 关键词：Computational Methods
- 刊名：The European Physical Journal B - Condensed Matter
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：89
- 期：1
- 全文大小：2,287 KB
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Zhe Chen (1)
Mingliang Wang (2)
Dong Chen (2)
1. State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University, Shanghai, 200240, P.R. China
2. School of Materials Science & Engineering, Shanghai Jiao Tong University, No. 800 Dongchuan Road, Shanghai, 200240, P.R. China - 刊物类别：Physics and Astronomy
- 刊物主题：Physics
Condensed Matter
Physics
Complexity
Fluids
Solid State Physics and Spectroscopy
Superconductivity, Superfluidity and Quantum Fluids - 出版者：Springer Berlin / Heidelberg
- ISSN：1434-6036
文摘
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.