The Mechanical And Electronic Properties Of O-Fe2c, H-Fe3c, T-Fe5c2, M-Fe5c2 And H-Fe7c3 Compounds: First-Principles Calculations

The study aims at assessing the elastic and electronic properties of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds using first-principles calculations based on the density functional theory. A comprehensive study of elastic constants and moduli shows that five compounds fulfill mechanical and dynamic stability conditions and are ductile. The Young?s and shear modulus for o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds show elastic anisotropy along different directions due to a small or large deviation in shape from the sphere. t-Fe5C2 exhibits the largest degree of elastic anisotropy, while h-Fe3C possesses the smallest elastic anisotropy in five Fe?C compounds. The electronic structures of o-Fe2C, h-Fe3C, t-Fe5C2, m-Fe5C2 and h-Fe7C3 compounds including band structure, density of states and Mulliken analysis have been investigated. The results demonstrate that all the considered Fe?C compounds have the ionic, covalent and metallic chemical bonds.