Narrow Results

The structural, elastic and electronic properties of Al₃Fe, Al₆Mn and Mg₂Si have been researched by first-principles calculations within the framework of generalized gradient approximation (GGA). The structural parameters and electronic structure such as lattice constant (a₀), shear modulus (G) and density of states (DOS) are in good agreement with the theoretical and experimental results available. It can be inferred from the negative cohesive energy and formation enthalpy that these compounds are structural stable, and the Al₃Fe phase is much steady from energetic point of view. The elastic constant of these phases obtained comply with the mechanical stability conditions. Then the shear modulus G, bulk modulus B, Young’s modulus E and Poisson’s ratio v of the studied compounds were concluded. Electronic structure of these compounds has been analyzed from electron density and density of states distribution.