Structural studies of clusters in melt of FeAl compound
Structural studies of clusters in melt of FeAl compound
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DOI：
10.1063/1.1355018
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发表时间：
2001-03
影响因子：
4.4
通讯作者：
Li Hui;Ding Feng;Wang Jinlan;B. Xiufang;Wang Guanghou
中科院分区：
文献类型：
--
作者：
Li Hui;Ding Feng;Wang Jinlan;B. Xiufang;Wang Guanghou
利用恒压分子动力学模拟技术，对Fe50Al50合金进行了一系列模拟。原子通过半经验 n 体非中心势相互作用。应用对相关函数和对分析技术来揭示快速凝固过程中的团簇演化。通过使用键取向顺序参数，我们测量了计算机生成的致密液体和玻璃模型的局部和扩展取向对称性。还获得了液体系统中的许多多面体，例如二十面体。为了测试计算结果的可靠性，对材料进行了相应的X射线衍射实验。
By means of constant pressure molecular dynamics simulation technique, a series of simulations of the Fe50Al50 alloy have been carried out. The atoms interact via semi-empirical n-body noncentral potential. The pair correlation functions and the pair analysis technique is applied to reveal the cluster evolution in the process of quick solidification. By using the bond orientation order parameters, we have measured both local and extended orientation symmetries for computer-generated models of dense liquid and glass. A lot of polyhedra in liquid systems, e.g., icosahedra, are also obtained. In order to test the reliance of the computational results, corresponding x-ray diffraction experiments have been performed on the material.