Structural and thermodynamic properties of g'-Fe4N using ab-initio calculations

A.V. GIL REBAZA; L. ERRICO; E.L. PELTZER Y BLANCÁ

Santos

Conferencia; Discussion Meeting on Thermodynamics of Alloys (TOFA 2016); 2016

A theoretical study of structural, electronic and thermodynamic properties of g'-Fe4N compounds is presented; using the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). In this approach, the Generalized Gradient Approximation (GGA) was used for the exchange-correlation potential calculation. The ground state properties are determined for the bulk g'-Fe4N in cubic antiperovskite phase. Quantities such as the lattice constants and bulk modulus of interest are calculated. We also presented the thermal effects on some macroscopic properties of these compounds using the quasi-harmonic Debye model, in which the lattice vibrations are taken into account. We have obtained successfully the variations of the volume, thermal expansion coefficient, heat capacities and Debye temperature as a function of the pressure and temperature. Detailed comparisons are made with published experimental and theoretical data and show generally good agreement.