压强对液态InGaAs快速凝固过程中微观结构变化的影响
The Effect of Pressure on the Microstructure Change During Rapid Solidification of Liquid InGaAs

采用分子动力学方法模拟不同压强下液态InGaAs的快速凝固过程，并采用双体分布函数、键角分布函数、配位数统计以及可视化等方法，从微观结构的不同层面分析了压强对凝固过程微观结构的影响机制。结果表明：对于InGaAs体系，压强对最近邻和次近邻的原子排布都有影响，但对次近邻原子排列的影响更为明显，通过次近邻原子键角的调整，使得原子排列更加紧密，体系的短程有序度增强。在原子的配位数结构上，随着压强的增加，部分三配位向四配位发生转变，从而使整个体系达到致密的结构。
The rapid solidification of liquid InGaAs has been simulated by using molecular dynamic simulation method, and the evolution mechanism of structure at different levels during the solidification process has been studied with the pair distribution function, the bond angle distribution function, the number of coordination number and the visualization methods. For the InGaAs system, it is demonstrated that the pressure has an impact on the nearest neighbor and next nearest neighbor atomic arrangements, but the influence on the next nearest neighbor atomic arrangement is more obvious. Through the adjustment of the atomic bond angle of the next nearest neighbor makes the atomic arrangements more closely, and the short range order of the system is enhanced. On the structure of the atoms coordination number, with the increase of pressure, some three coordination structure are changed into four coordination, so that the entire system achieves a compact structure.