Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys

Details Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys Ab-initio modeling of the short range order in Fe-N and Fe-C austenitic alloys

2011-11-30

arxiv.org/abs/1111.7203v1

Physics

Atomic and Molecular Clusters

Scientific paper

In the present paper, we have studied atomic structure of nitrogenous austenite. High precision ab-initio calculation was utilized for the calculation of the pair potentials of interatomic interactions N-N in FCC Fe lattice. These potentials were used for the Monte Carlo modeling of the short range order in the Fe-N system. It was discovered that in FCC Fe lattice, nitrogen atoms might be partially ordered. In this case, atomic structure of nitrogenous austenite is characterized by availability of the Fe6N phase with the short range order over the N atoms located in the third coordination sphere.

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