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使用Tight-binding势函数,对液态Cu在等温凝固过程中的结构变化进行了分子动力学模拟(MD模拟)计算,得到体系在不同温度下的双体分布函数和配位数分布等静态结构信息,对等温凝固过程中FCC短程有序结构可能发生的变化以及由此导致的H-A键型变化进行了分析,并结合键对分析方法计算了不同弛豫时间下典型短程有序结构的分布.计算表明,在Cu凝固结晶相变过程中1551键应是先向1541键转化,初始三维结构的形成可能主要依赖于Cu原子在两个方向上的扩散和弛豫.
The structure change of liquid Cu during isothermal solidification process was calculated by molecular dynamics simulation (MD simulation) using Tight-binding potential function. The static structure information such as the distribution function of the two-body structure and the distribution of coordination number at different temperatures were obtained , The possible changes of FCC short-range ordered structure during the isothermal solidification process and the changes of the HA bond type were analyzed, and the distribution of the typical short-range ordered structures with different relaxation time was calculated by the bond-pair analysis method. It is suggested that the 1551 bond should first be converted to the 1541 bond during the solidification and transformation of Cu. The formation of the initial three-dimensional structure may depend mainly on the diffusion and relaxation of Cu atoms in both directions.