Abstract
High-nitrogen austenitic steels possess excellent properties owing to the solid solution strengthening of nitrogen, which is widely used in many fields. So it’s significant to investigate the effect of nitrogen on the properties of high austenitic nitrogen steels. In order to get atomic scale understanding of the influence of nitrogen, the first principles method was used to investigate the energetics, site preference, and segregation of nitrogen at γ-Fe ∑5 (210) [001] grain boundary (GB) and different atomic layers near GB plane. It is found that the nitrogen atom prefers to occupy the octahedral site. As nitrogen locates at different atomic layers away from the GB plane, the segregation energy presents increase first and then decrease. The mechanical properties were analyzed by Rice-Wang theory and theoretical tensile stress test, which shows that nitrogen at ∑5 (210) [001] GB has an embrittling effect on GB cohesion, while nitrogen located away from the GB plane presents a strengthening effect. The underlying mechanism was analyzed by bond length, charge density, and density of states (DOS). The segregation of nitrogen at ∑5(210) [001] grain boundary has negative effect on grain boundary cohesion, while nitrogen locating away from grain boundary plane presents strengthening effect on grain boundary.
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