Abstract
The crystal structure and some magnetic properties of Fe 3 Pt martensite are investigated by first principle calculations. The crystal structure is optimized in such a way that the atom positions are changed according to the force acting on the nuclei. The positions are repeatedly changed until the forces are all less than 0.257 eV/nm. The final structure obtained is the same as expected from simple Bain distortion of austenite with L1 2 ordered structure. The magnetic moments of two kinds of Fe atoms in this structure are 2.6 and 2.8 Bohr magneton, and that of a Pt atom is 0.45. The magnetic moments of Fe atoms in Fe 3 Pt martensite are considerably larger than those in bcc Fe.
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