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利用分子动力学模拟技术 ,详细考察了在不同温度下液态金属Pb的结构特点。结果发现液态金属Pb的有序度随温度降低不断增强 ;液态金属Pb中存在着不同类型的原子集团 ,原子集团是以不同类型的键对存在的。利用键对分析技术 ,计算出不同温度下的键对类型数和二十面体的两类键趋向序参数 ,从微观上分析了液体与固体的结构相关性。说明了液态金属在不同温度下有不同的结构形式 ,而不象人们想象得那样杂乱无章。
Using molecular dynamics simulation technology, the structural characteristics of liquid metal Pb at different temperatures were investigated in detail. The results show that the ordering degree of liquid metal Pb increases with temperature decreasing. There are different types of atomic groups in the liquid metal Pb, and the atomic groups exist under different types of bond pairs. Using the key-pair analysis technique, two types of bond order parameters of the bond pairs and the icosahedrons at different temperatures are calculated, and the structural correlation between the liquid and the solid is analyzed microscopically. It shows that liquid metal has different structure at different temperatures, not as chaotic as people think.