Systematic study of the elastic properties of Mn(3)AC antiperovskite with A = Zn, Al, Ga, In, Tl, Ge and Sn

作者：Medkour Y; Roumili A; Maouche D^*; Saoudi A; Louail L

来源：Journal of Alloys and Compounds, 2012, 541: 75-78.

DOI：10.1016/j.jallcom.2012.06.081

• Ab-initio calculations
• Elastic properties
• Intermetallic compounds

First principle calculations were made to investigate the elastic properties of Mn(3)AC antiperovskites, A = Zn, Al, Ga, In, Tl, Ge and Sn. The estimated equilibrium lattice parameters are in agreement with the experimental ones. From the single crystal elastic constants we have calculated the polycrystalline elastic moduli: the bulk modulus B, shear modulus G, tetragonal shear modulus G', Young's modulus Y, Cauchy's pressure CP, Poisson's ratio v, elastic anisotropy factor and Pugh's criterion G/B. Using Debye's approximation we have deduced the elastic wave velocities and Debye's temperature.

• 出版日期2012-11-15