Computer Simulation of Atomic Structure of Fe75P25 Amorphous Alloy

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Abstract
A computer model of the amorphous structure of Fe75P25 alloy has been constructed by random positioning of the two species of atoms followed by relaxation. Taking acount of the similarity in partial radial distribution functions (PRDF's) between amorphous Fe75P25 reported in the literature and crystalline Fe3P, a special non-spherical interatomic potential has been used for the Fe-P pair to stabilize the trigonal prism unit that constitutes the Fe3P crystal. The PRDF curves obtained show general agreement with experimental ones. In particular, the characteristic wide splitting of the second peak in Fe-P PRDF is reproduced. This indicates that the structure of amorphous Fe75P25 reflects chemical interaction between Fe and P atoms.