Molecular dynamics study of the local order and defects in quenched states
Molecular dynamics study of the local order and defects in quenched states
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DOI：
10.1103/physrevb.67.094202
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发表时间：
2003-03
影响因子：
3.7
通讯作者：
Li Hui;B. Xiufang;Wang Guanghou
中科院分区：
文献类型：
--
作者：
Li Hui;B. Xiufang;Wang Guanghou
经验紧束缚模型势被用于高压和常压下液体和玻璃中局域有序和缺陷的分子动力学模拟。报道了一些类固体团簇的结果以及液体和玻璃的结构性质。不仅检测到Frank-Kasper多面体和Berna孔多面体，还检测到了各种缺陷二十面体。G(R)第二峰的戏剧性分裂与玻璃化转变有关。第二个峰的分裂是由玻璃中液体的流动性引起的。高压下，最近距离缩短，近邻配位数增加。高压有利于玻璃的形成。玻璃的微观结构非常类似于中程有序二十面体结构。
Empirical tight binding model potentials have been used in molecular dynamics simulations of local order and defects in liquid and glass under high and normal pressures. Results are reported for some solidlike cluster andfor structural properties of liquid and glass. Not only are Frank-Kasper polyhedra and Bernal hole polyhedra detected, but also a variety of defective icosahedra. A dramatic split of the second peak of g(r) is associated with the glass transition. The split of the second peak is caused by the fluidity of the liquid phase in glass. The nearest distance is shortened, and the nearest-neighbor coordination number increases under high pressure. High pressure favors glass formation. The microstructure of glass is very similar to medium range order icosahedra structure.