Atomic structure of Pd81Si19 glassy alloy under high pressure
Atomic structure of Pd81Si19 glassy alloy under high pressure
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高压下Pd81Si19非晶合金的原子结构
DOI：
10.1016/j.actamat.2014.08.051
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发表时间：
2014-12-01
期刊：
影响因子：
9.4
通讯作者：
Jiang, J. Z.
中科院分区：
文献类型：
--
作者：
Lou, H. B.;Xiong, L. H.;Jiang, J. Z.
对Pd81Si19玻璃合金进行了高达35 Gpa的原位高压X射线衍射实验和逆蒙特卡罗模拟。得到了Q范围高达13.5埃(-1)的高质量结构因子数据。Pd81Si19玻璃合金的相对体积与压力的关系可用三级Birch Murnaghan状态方程很好地描述，其体积弹性系数B-0=229 GPA，压力导数B-0(‘)=2.7。相对体积随压力的连续单调变化不表明Pd81Si19玻璃合金在所研究的压力范围内发生了任何一级相变。通过键角分布、Honeycut和Andersen指数、Voronoi镶嵌、总配位数和部分配位数以及局域化学有序分析，系统地研究了原子结构与压力的关系。结果表明，Pd81Si19玻璃合金的拓扑结构和化学原子结构随压力变化不大，表明该材料在压力下是稳定的。(C)2014 Acta Materialia Inc.由Elsevier Ltd.出版。保留所有权利。
In situ high-pressure X-ray diffraction experiments and reverse Monte Carlo simulations on Pd81Si19 glassy alloy were performed up to similar to 35 GPa. High-quality structure factor data with a q range up to 13.5 angstrom(-1) were obtained. The pressure dependence of the relative volume of Pd81Si19 glassy alloy can be well described by a third-order Birch Murnaghan equation of state with bulk modulus of B-0 = 229 GPa and a pressure derivative of B-0(') = 2.7. The continuous and monotonic change of relative volume as a function of pressure does not indicate any first-order phase transitions in Pd81Si19 glassy alloy in the studied pressure range. The pressure dependence of the atomic structures was systematically investigated by means of bond angle distribution, the Honeycutt and Andersen index, Voronoi tessellation, total and partial coordination numbers, and local chemical ordering analyses. It is found that the topological and chemical atomic structures of the Pd81Si19 glassy alloy do not change much with pressure, indicating the stability of this material under pressure. (C) 2014 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.