Molecular dynamics study of structural and dynamical properties of Zr_xNi_100-x (x = 0 ∼ 100) amorphous and liquid alloys

Molecular dynamics (MD) simulation for amorphous and liquid Zr_xNi_100-x (x = 0, 17, 33, 50, 67, 83, 100) alloys are performed as model experiment. Composition dependence of physical properties of the alloys are analyzed. Static structure is analyzed by pair distribution function and structure factor. Microscopic local energy fluctuation is analyzed by site potential energy. The calculations of the power spectrum of velocity autocorrelation function and self diffusion coefficient are performed as analysis for the single particle motion. The phonon dispersion relation, the mutually coupled motion, is estimated from the spectrum of particle current The structure, dynamics and energy are relevant to each other and they change at x = 33.