Effect of Interstitial Nitrogen on Bonding Characteristics and Electronic Structure of High Nitrogen Steel

Abstract Interstitial nitrogen can significantly change the electronic structure and bonding characteristics of austenite, and has an important influence on the properties of austenite. The bonding properties and properties of high nitrogen steel with different nitrogen element ratios were calculated. The alloy model with different nitrogen content is established, and the properties of energy, density of states and elastic constant are calculated. Increasing the nitrogen content will reduce the density of states and energy, significantly improving the stability of the cell. The crystal cells with different nitrogen content meet the mechanical stability. With the increase of nitrogen content, the elastic modulus, Poisson’s ratio gradually decreases, strength, shear strain and deformation resistance increase, and plasticity and ductility decrease.