First-principles study on electronic structure and elastic properties of Fe16N2

Abstract

We have performed first-principles study on structural stability, elastic properties and electronic structure of Fe16N2 by applying LSDA+U method. The calculated values of formation energy and reaction enthalpy for decomposition reaction indicate that Fe16N2 is a thermodynamically stable phase at the ground state. The six independent elastic constants are derived and the bulk modulus, Young's modulus, shear modulus, and Poisson's ratio are determined as 180GPa, 199GPa, 76GPa and 0.32, respectively. The elastic constants meet all the mechanical stability criteria. The ductility of Fe16N2 is predicted by Pugh's criterion. The strong bonding between Fe and N atoms results in high values of elastic constants C11 and C33, and contributes to the strengthening of the Fe16N2 structural stability. The total and partial densities of states (DOS) suggest the existence of hybridization between N-p and Fe-d bands. The position of the Fermi level in DOS curve implies that Fe16N2 is a metastable phase.