Static and dynamic structures of liquid tin at high pressure from ab initio molecular dynamics
Static and dynamic structures of liquid tin at high pressure from ab initio molecular dynamics
复制标题
从头开始分子动力学研究高压液态锡的静态和动态结构
DOI：
10.1103/physrevb.86.104202
复制
发表时间：
2012
期刊：
影响因子：
--
通讯作者：
F.Shimojo and K.Hoshino
中科院分区：
文献类型：
--
作者：
S.Munejiri;F.Shimojo and K.Hoshino
通过分子动力学模拟研究了液态锡在熔点附近（573 K, 0 GPa）和高温高压下（1273 K, 14 GPa）的静态和动态结构。在较宽的温度和压力范围内，计算得到的静力结构与实验数据吻合良好。动态结构因子与现有实验数据吻合较好。虽然在熔点附近存在笼形效应和横向模式，但它们随着温度的升高而逐渐消失。另一方面，在高压下，我们发现笼形效应和横向模态即使在高温下也能恢复。我们还证实了混合效应的存在；即当液态Sn发生横向集体模时，也会产生与自身频率相近的纵向模。这种混合效应对横模的实验观测至关重要。
Static and dynamic structures of liquid Sn were studied byab initiomolecular-dynamics simulations from a state near the melting point (573 K, 0 GPa) to one at higher temperature and pressure (1273 K, 14 GPa). The calculated static structures are in good agreement with the experimental data for a wide range of temperatures and pressures. The dynamic structure factors also agree reasonably well with the available experimental data. Though a cage effect and a transverse mode exist near the melting point, they tend to fade out with increasing temperature. On the other hand, at high pressure, we found that the cage effect and the transverse mode recover even at high temperature. We have also confirmed that a mixing effect exists; that is, when a transverse collective mode occurs in liquid Sn, it also produces a longitudinal mode with a frequency similar to itself. This mixing effect is crucially important for experimental observations of transverse modes.