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Report No.

Development of an EAM potential for Fe-Cr-Ni alloys

Itakura, Mitsuhiro  ; Miyashiro, Satoshi*; Okita, Taira*; Yamaguchi, Masatake   ; Okuda, Hiroshi*

An embedded atom method (EAM) type interatomic potential for Fe-Cr-Ni alloys is presented. The potential is fitted to reproduce the density functional theory (DFT) calculation results of bulk properties in the FCC structure, such as lattice constant and elastic constants, based on the DFT results of randomly generated 60 atomic configurations. We show that the magnetic ordering of the periodicity (2a, 0, 0) in stabilizes the FCC lattice structure at zero temperature. To obtain the bulk properties of the stable FCC structure, all the elements are treated as non-magnetic in the DFT calculations. The validity of this non-magnetic treatment will also be discussed.



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