Structural and dynamical properties of liquid Si : An orbital-free molecular dynamics study
Structural and dynamical properties of liquid Si : An orbital-free molecular dynamics study
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DOI：
10.1103/physrevb.73.064202
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发表时间：
2005-09
影响因子：
3.7
通讯作者：
A. Delisle;D. González;M. J. Stott
中科院分区：
文献类型：
--
作者：
A. Delisle;D. González;M. J. Stott
用无轨道分子动力学模拟方法研究了液态硅在熔化过程中的一些静态和动态性质。计算的静态结构与已有的X射线和中子衍射数据符合得很好。动力学结构显示了集体密度激发和与之相关的色散关系，这与最近的实验数据非常接近。发现液态硅不能支持剪切波的传播，这可能与速度自相关函数的功率谱有关。还获得了几个输运系数的准确估计。总体上看，虽然存在着明显的差异，但它们的动力学性质具有许多简单液态金属的特征。
Several static and dynamic properties of liquid silicon near melting have been determined from an orbital free {\em ab-initio} molecular dynamics simulation. The calculated static structure is in good agreement with the available X-ray and neutron diffraction data. The dynamical structure shows collective density excitations with an associated dispersion relation which closely follows recent experimental data. It is found that liquid silicon can not sustain the propagation of shear waves which can be related to the power spectrum of the velocity autocorrelation function. Accurate estimates have also been obtained for several transport coefficients. The overall picture is that the dynamic properties have many characteristics of the simple liquid metals although some conspicuous differences have been found.