ABSTRACT In this work, we use extended X-ray absorption fine structure (EXAFS) data collected using nano-polycrystalline diamond anvil cell to study the atomic arrangement in Zr–Cu metallic glass in high pressure (HP) conditions. To reveal the microscopic details of stress accommodation mechanism, we performed molecular dynamics (MD) simulations of the HP atomic arrangement. By comparing the experimental and the calculated Zr and Cu K-edge EXAFS signal we prove the realistic character of the computer simulations. A detailed geometrical analysis of the simulated atomic configurations shows that with increasing hydrostatic pressure the local structure of Zr–Cu amorphous alloy becomes gradually dominated by Cu-centred icosahedral structural motifs involving fivefold symmetry incompatible with crystalline ordering. The variation of the short-range order is attributed to preferential straining of mechanically soft bonds between zirconium atoms.

中文翻译：

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通过 EXAFS 光谱和分子动力学模拟 Zr-Cu 金属玻璃的高压原子结构

摘要在这项工作中，我们使用使用纳米多晶金刚石砧座收集的扩展 X 射线吸收精细结构 (EXAFS) 数据来研究高压 (HP) 条件下 Zr-Cu 金属玻璃中的原子排列。为了揭示应力调节机制的微观细节，我们对 HP 原子排列进行了分子动力学 (MD) 模拟。通过比较实验和计算的 Zr 和 Cu K-edge EXAFS 信号，我们证明了计算机模拟的真实性。对模拟原子构型的详细几何分析表明，随着静水压力的增加，Zr-Cu 非晶合金的局部结构逐渐由以铜为中心的二十面体结构图案占主导地位，其中涉及与晶体有序性不相容的五重对称性。