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

Abstract

Based on the recently constructed Ni-Zr-Al n-body potential, Monte Carlo simulations are performed to study the glass formation and associated structural evolutions in the system. The micro-chemical inhomogeneity (MCI) parameter and Honeycutt and Anderson (HA) pair analysis are employed to investigate both the chemical short-range orders and topological short-range orders for the ternary Ni-Zr-Al metallic glasses. Results reveal that remarkable chemical short-range orders (CSROs) exist in the ternary Ni-Zr-Al metallic glasses and are strongly influenced by the chemical interactions among the constituent elements. Moreover, topological short-range orders are clearly formed in the ternary Ni-Zr-Al metallic glasses, with the most remarkable characteristic being the icosahedral local packing. Similarly to CSRO, the extent of icosahedral short-range orders formed in the Ni-Zr-Al system varies distinctly with the chemical composition. In addition, simulation results reveal that chemical short-range orders and topological short-range orders turn out to be influenced by different factors. Unlike CSRO, both chemical interactions and geometrical constraints play important roles in forming the topological short-range orders.

Calculation of driving force and local order to predict the favored and optimized compositions for Mg-Cu-Ni metallic glass formation

“…46,47 To further investigate the correlation of chemical SROs between the amorphous and the crystalline phases, the CN distributions of the Ni-, Cu-, and Mg-centered clusters in the Mg 60 Cu 17 Ni 23 metallic glass are calculated and exhibited in Fig. 5, respectively.…”

The molecular dynamics simulation studies of nanoscale mechanical deformation behaviors and mechanisms in metallic glasses

“…The results suggested the existence of CSRO in amorphous alloys, which is termed as the "solute-solute avoidance" phenomena. In some cases, CSRO parameters were extracted to examine the temperature and composition dependence of CSRO in MGs [164][165][166]. In addition, the relaxation dynamics of Cu-Zr-Ag MGs has been examined by Fujita et al [167].…”