Abstract The local environment of Cu47.5Zr47.5M5 (M = Ag and Al) metallic liquids and glasses has been studied in detail using the embedded atom method combined with molecular dynamics simulations. The effects of the addition of Al and Ag separately to CuZr-based alloys on the microstructure have been comprehensively discussed in terms of structural functions, bond angle distributions, coordination numbers and common neighbor analysis. The simulated structure factors and coordination numbers are in good agreement with the experimental results the literature. According to different analysis results, it has been observed that Ag prefers Zr to Cu and Al prefers Cu to Zr as the neighboring atom. Our results show that Al is much more effective than Ag in the development of the icosahedral short range order, although the short range order of both glass-forming liquids and glasses shows a strong dependence on Ag and Al additions. In addition, the atomic radii of Ag and Al atoms are very close to each other, but results have shown that Ag atoms (12 = CN ≤ 15) tend to form interestingly larger clusters than Al atoms (12 = CN ≤ 14).

中文翻译：

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向 CuZr 基金属合金中添加 Ag 或 Al 对玻璃形成和结构演化的影响：分子动力学模拟研究

摘要 使用嵌入原子方法结合分子动力学模拟详细研究了Cu47.5Zr47.5M5 (M = Ag和Al)金属液体和玻璃的局部环境。从结构函数、键角分布、配位数和公共邻域分析等方面全面讨论了在 CuZr 基合金中分别添加 Al 和 Ag 对微观结构的影响。模拟的结构因子和配位数与文献中的实验结果吻合良好。根据不同的分析结果，已经观察到Ag更喜欢Zr而不是Cu，Al更喜欢Cu而不是Zr作为相邻原子。我们的结果表明，在二十面体短程有序的发展中，铝比银更有效，尽管玻璃形成液体和玻璃的短程有序显示出对添加 Ag 和 Al 的强烈依赖性。此外，Ag 和 Al 原子的原子半径彼此非常接近，但结果表明 Ag 原子 (12 = CN ≤ 15) 倾向于形成比 Al 原子 (12 = CN ≤ 14) 更大的簇。