Molecular dynamic simulation studies of glass formation and atomic-level structures in Pd-Ni alloy

Based on the embedded-atom method, a constant-pressure, constant-temperature (NPT) molecular dynamics (MD) technique is applied to obtain an atomic description of glass formation process in Pd-Ni alloy. By using radial distribution function (RDF) and pair analysis (PA) methods, the structure and glass forming ability of this alloy is studied by quenching from the liquid at different cooling rates (1x1011 K/s, 5x1011 K/s, 6x1011 K/s and 1x1013 K/s). It is observed that the retention of amorphous structure requires extremely high cooling rates. The critical cooling rate of amorphous structures is 6x1011 K/s. Structure analyses of the alloy in the simulations reveal the evolvement of the different clusters at various quenching rates during the quenching process