Structural, elastic, and thermodynamic properties under pressure of the FeC in the martensitic phase: an ab-initio study

Abstract

A detailed theoretical study of structural, elastic, and thermodynamic properties of the FeC in the martensitic phase has been carried out using ab-initio calculations based on the density functional theory within the generalized gradient approximation. The optimized structural properties, the lattice constant and bulk modulus and its pressure derivative, have been evaluated. The single-crystal elastic constants as well as the polycrystalline elastic moduli and their related properties have been calculated using the efficient strain–stress method, and the relevant mechanical properties of the FeC in the martensitic phase have been discussed. Pressure and temperature dependence of the lattice constant, bulk modulus, thermal expansion coefficient, heat capacity, Debye temperature, and Grüneisen parameter of the FeC in the martensitic phase have been investigated using the quasi-harmonic Debye model.