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首页> 外文期刊>Journal of Molecular Liquids >First-principles simulation on pressure-dependent local structure change of AsS melt
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First-principles simulation on pressure-dependent local structure change of AsS melt

机译：AsS熔体压力依赖性局部结构变化的第一性原理模拟

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The local structure of AsS melt has been investigated by the first-principles method. At ambient pressure, As4S4 molecules remain in liquid AsS similar to that of crystal As4S4(II). Structural analyses based on the first and second coordination shell indicate that the local structure of AsS melt undergo two sudden change processes with increasing pressure from 0.0 to 6.9 GPa: the first is from 1.5 to 2.9 GPa that the AsS melt transforms from molecular into polymeric liquid, the second is from 43 to 5.6 GPa where the coordination number of the first shell for As and S change apparently. Our calculated results and conclusion for the structural change of AsS melt under compression are very different from those of previous report (Phys. Rev. B 84, 224202). Corresponding to the local structure change, the dynamical properties, such as diffusion coefficients and velocity-velocity autocorrelation function, also show apparent transformation in theses pressure intervals. On the basis of the calculated results, we concluded that the local structure changes of AsS melt should be consistent with its liquid-liquid phase transition under compression. (C) 2016 Elsevier B.V. All rights reserved.
机译：用第一性原理研究了AsS熔体的局部结构。在环境压力下，类似于晶体As4S4（II）的As4S4分子保留在液态AsS中。基于第一和第二配位壳的结构分析表明，AsS熔体的局部结构经历了两个突然的变化过程，压力从0.0 GPa增加到6.9 GPa：第一个是1.5 GPa至2.9 GPa，AsS熔体从分子转变为聚合物液体，第二个是从43到5.6 GPa，其中第一个外壳对As和S的配位数明显改变。我们对压缩状态下的AsS熔体结构变化的计算结果和结论与以前的报告（Phys。Rev. B 84，224202）有很大不同。与局部结构变化相对应的动力学特性，如扩散系数和速度-速度自相关函数，在这些压力区间也表现出明显的变化。根据计算结果，我们得出结论，AsS熔体的局部结构变化应与其压缩下的液相转变相一致。 （C）2016 Elsevier B.V.保留所有权利。

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