Abstract

The Ni⁸⁰P²⁰ alloy system has been investigated in both liquid and amorphous solid forms using molecular-dynamics computer simulation. Atomic interactions were modeled by central pair potentials selected to represent roughly the atomic sizes and relative bond strengths. Self-diffusion constants and pair-correlation functions have been determined as a function of temperature.

Materials science has several preparative methods at its disposal which frustrate the natural tendency of substances to crystallize at low temperature, producing instead amorphous solids.

By means of a mass-weighted steepest descent on the potential-energy hypersurface, dynamical configurations at various temperatures have been mapped onto nearby potential-energy minima (stable atomic packings). This establishes that the liquid phase for the alloy has a temperature-independent inherent structure. Comparison with diffraction data on real Ni-P alloys suggests (and we verify) that improved molecular-dynamics modeling is possible.