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Structural Optimization, Electronic Band Structure, Mechanical and Thermodynamics Properties of Fe3Al

We calculated the structural, electronic, mechanical and thermal properties of Fe3Al semiconducting using Quantum ESPRESSO, an open source first principles code based on density-functional theory, plane waves, and pseudopotentials. Structural parameter results (equilibrium lattice parameters, bulk modulus and its derivative pressure) have been reported. The underestimated band gap is obtained along with higher state density and energy bands around the fermi level. Mechanical properties of the rock-salt structure of Fe3Al, such as C11, C12, and C44, shear modulus (G), Young’s modulus (E), and Poisson’s ratio (σ) were investigated. The thermodynamic parameters are also present. The results are in good agreement with the available experimental and other theoretical results.