Etude du premier principe des propriétés structurales, élastique et électronique du Sc2SnC (phase Max)

Abstract

An investigation was carried out using density functional theory (DFT) within the generalized gradient approximation (GGA-PBE), as implemented in the CASTEP code. This study concerns the structural, elastic and electronic properties of the Sc2SnC MAX phase which is the object of this work. The calculated lattice parameters (a = 3.352 Å, c = 14.790 Å) are in good agreement with experimental values. The Sc2SnC compound shows a metallic character with a non-zero density of states at the Fermi level. The elastic constants (C_11, C_12, C_13, C_33, C_44bulk modulus (B = 101.65 ) and shear modulus (G = 73.05 ) show that Sc2SnC is mechanically stable and brittle (B/G = 1.39). The anisotropic indexes indicate a quasi-isotropic behavior