Favored composition region for metallic glass formation and atomic configurations in the ternary Ni–Zr–Ti system derived from n-body potential through molecular dynamics simulations

Abstract

An atomistic scheme is developed based on constructed n-body potential to investigate the glass-forming composition region and atomic configurations in Ni-Zr-Ti system. The glass-forming ranges derived from the n-body potentials through molecular dynamics simulations for the binary Ni-Zr, Ni-Ti, Zr-Ti, and ternary Ni-Zr-Ti systems turns out to be very compatible with theoretical studies and experimental observations. Moreover, the coordination numbers (CNs), microchemical inhomogeneity parameter, and Honeycutt and Anderson pair analysis are also computed to exam the local atomic configurations during crystal-to-amorphous phase transition. It is found that average total CNs of amorphous phases are significantly larger compared with those in solid solution counterparts, owing to the increased fractions of CNs from 13 to 16. A tendency in forming the chemical short-range orders also exists in binary and ternary metallic glasses in the Ni-Zr-Ti system and icosahedra-related atomic configurations play important role in forming those orders.

Chemical and topological short-range orders in the ternary Ni–Zr–Al metallic glasses studied by Monte Carlo simulations

“…In binary or ternary systems, the coordination number is determined by integrating the total or partial pair-correlation functions [32] out to a distance corresponding to the first minimum in the function. Specifically Z AB , the average coordination number of atoms B around atoms A, can be calculated by…”

“…Figure 2 shows the total and partial pair-correlation functions g(r) of the Zr 80 Al 20 and the Ni 5 Zr 75 Al 20 alloys after simulating at 300 K for 1500 000 MD time steps. Details concerning the calculations of total and partial pair-correlation functions g(r) can be found in a previously published work [32]. Since the pair-correlation function g(r) AB is identical to the g(r) BA one, those overlapped curves are not shown in figure 2.…”

Investigation of Structural, Thermal, and Dynamical Properties of Pd–Au–Pt Ternary Metal Nanoparticles Confined in Carbon Nanotubes Based on MD Simulation

“…Binary and ternary metal nanoparticles − have attracted plenty of attention due to the fact that the catalytic, magnetic, optical, and electrical properties − can be adjusted via controlling their compositions, structures, and sizes. Because free metal nanoparticles are unstable due to their large specific surface area, usually metal nanoparticles are supported inside the holes of supports in experiment.…”