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Structural studies of clusters in melt of FeAl compound

边秀房Li Hui Ding Feng and Wang Jinlan Bian Xiufang Wang Guanghou

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摘要/描述

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 orientaion order parameters, we have measured both local and extended orientaion 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 diffracion experiments have been performed on the material.

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