Liquid-liquid phase transformation in silicon: Evidence from first-principles molecular dynamics simulations
Liquid-liquid phase transformation in silicon: Evidence from first-principles molecular dynamics simulations
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DOI：
10.1103/physrevlett.99.205702
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发表时间：
2007-11-16
影响因子：
8.6
通讯作者：
Pasturel, A.
中科院分区：
文献类型：
--
作者：
Jakse, N.;Pasturel, A.
我们报告的第一性原理分子动力学模拟的结果，证实了早期的猜测，在过冷硅液-液相变的存在。然而，我们发现，无论是低密度液体（LDL）和高密度液体（HDL）相的结构和电子性质是很大的不同，从经验计算所获得的，差异更为明显的HDL相。量子模拟和经典模拟之间的差异是由于经验势无法描述密度和温度变化引起的化学键的变化。
We report results of first principles molecular dynamics simulations that confirm early speculations on the presence of liquid-liquid phase transition in undercooled silicon. However, we find that structural and electronic properties of both low-density liquid (LDL) and high-density liquid (HDL) phases are quite different from those obtained by empirical calculations, the difference being more pronounced for the HDL phase. The discrepancy between quantum and classical simulations is attributed to the inability of empirical potentials to describe changes in chemical bonds induced by density and temperature variations.