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首页> 外文期刊>Journal of the Physical Society of Japan >Structural Changes of Short- and Intermediate-Range Order in Liquid Arsenic under Pressure
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Structural Changes of Short- and Intermediate-Range Order in Liquid Arsenic under Pressure

机译:压力下液态砷的短程和中程有序结构变化

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The pressure dependence of the structural properties of liquid arsenic (l-As) is studied in detail by ab initio molecular dynamics simulations and X-ray diffraction experiments. In this study, we have clarified that network structures consisting mainly of As-4 units exist at lower pressures and that the correlation between the As-4 units is the origin of an intermediate-range order, which is seen as a prepeak of the static structure factor. When the pressure increases, the intermediate-range order disappears and structural change occurs gradually. At approximately 7 GPa, the pair distribution function and the bond angle distribution show some similarities to those of the simple cubic structure as seen in the high-pressure phase of crystalline As.
机译:通过从头算分子动力学模拟和X射线衍射实验,详细研究了液态砷(l-As)的结构特性对压力的依赖性。在这项研究中,我们已经澄清了主要由As-4单元组成的网络结构存在于较低的压力下,并且As-4单元之间的相关性是中间范围有序的起源,被视为静态的先兆。结构因素。当压力增加时,中间顺​​序消失并且结构变化逐渐发生。在大约7 GPa时,对的分布函数和键角分布显示出与简单立方结构的相似之处,如在晶体As的高压相中所见。

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