Structural, elastic and thermodynamic properties of Mo 3 Si and Mo 3 Ge

Sheng-Yi Zhong, Zhe Chen, Mingliang Wang () and Dong Chen

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

Abstract: The structural, elastic and thermodynamic properties of the cubic Mo 3 Si and Mo 3 Ge 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. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2016

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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