A Study of the Electronic Structure and Thermal Properties of G'-Fe4N

Over the last few years, the primary state of materials has been succesfully described via the use of a calculation method in physics - Ab initio calculations. In this paper, the results of the ab initio study on the bulk structure of iron nitride are presented. It shows that the magnetic moment of Fe-I, 2.98µB is more than that of Fe-II, 2.3µB at lattice constant a = 3.790Å. In addition, the calculation outcomes of state density, free energy, entropy, enthalpy and heat capacity calculation provides a full insight into the structural, thermodynamic characteristic of '-Fe4N as well as how the chemical bond between Fe atom and N atom is formed