Advanced Materials Laboratory, Department of Materials Science and Engineering, Tsinghua University, Beijing 100084, People's Republic of China.
J Phys Condens Matter. 2013 Mar 6;25(9):095005. doi: 10.1088/0953-8984/25/9/095005. Epub 2013 Jan 18.
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.
基于最近构建的 Ni-Zr-Al n 体势，通过蒙特卡罗模拟研究了该体系的玻璃形成和相关结构演变。采用微化学不均匀性 (MCI) 参数和 Honeycutt 和 Anderson (HA) 对分析研究了三元 Ni-Zr-Al 金属玻璃的化学短程有序和拓扑短程有序。结果表明，三元 Ni-Zr-Al 金属玻璃中存在显著的化学短程有序 (CSRO)，并且强烈受到组成元素之间化学相互作用的影响。此外，三元 Ni-Zr-Al 金属玻璃中明显形成了拓扑短程有序，最显著的特征是二十面体局部堆积。与 CSRO 类似，Ni-Zr-Al 体系中形成的二十面体短程有序的程度随化学成分的变化而明显变化。此外，模拟结果表明，化学短程有序和拓扑短程有序受到不同因素的影响。与 CSRO 不同，化学相互作用和几何约束都在形成拓扑短程有序中起着重要作用。
