Eur. Phys. J. B (2016) 89: 6
https://doi.org/10.1140/epjb/e2015-60383-y

Regular Article

Structural, elastic and thermodynamic properties of Mo₃Si and Mo₃Ge

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

^a e-mail: mingliangwang@sjtu.edu.cn

Received: 14 May 2015
Received in final form: 24 September 2015
Published online: 13 January 2016

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.