Structural, elastic and thermodynamic properties of Mo3Si and Mo3Ge

Sheng-Yi Zhong, Zhe Chen, Mingliang Wang () and Dong Chen
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Sheng-Yi Zhong: State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University
Zhe Chen: State Key Laboratory of Metal Matrix Composites, Shanghai Jiao Tong University
Mingliang Wang: School of Materials Science & Engineering, Shanghai Jiao Tong University
Dong Chen: School of Materials Science & Engineering, Shanghai Jiao Tong University

The European Physical Journal B: Condensed Matter and Complex Systems, 2016, vol. 89, issue 1, 1-10

Abstract: Abstract 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.

Keywords: Computational; Methods (search for similar items in EconPapers)
Date: 2016
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DOI: 10.1140/epjb/e2015-60383-y

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