Molecular Dynamics Study for Structure and Dynamics of Amorphous and Liquid Zr_<67>Ni_<33> Alloys

Molecular dynamics simulations have been performed for Zr_Ni_ amorphous and liquid alloys with a pair functional potential. The temperature dependence of the structure is studied. The temperature derivative of the full width at half maximum of the pair distribution function changes at the glass transition temperature. The non-collective single particle motion is analyzed by the velocity autocorrelation function (VACF) and its power spectra. The mutual and self diffusion coefficients are calculated. The collective dynamics is analyzed by the intermediate scattering function. It clearly reveals two relaxation processes below the melting point. For the equilibrium liquid state, the relaxation is detected as one process. The size effect of MD system is examined for the structure. Most of the important physical properties except for long range correlation is enough well determined by a small system. The accuracy of the transport coefficient derived from Green-Kubo formula is discussed