论文部分内容阅读
采用分子动力学模拟InGaAs晶体固-液相变过程,并运用径向分布函数、键角分布函数、配位数统计及可视化等方法,从微观结构的不同层面分析了固-液相变过程的结构演变.结果表明:对于InGaAs体系,固-液相变过程中的微观结构发生了很大的变化,在一级相变时,其原子平均能量和比体积、径向分布函数、键角分布函数、配位数和原子截面图、局部原子分布以及钻石结构分析都显示出很明显的变化.熔化过程中InGaAs晶体原子间共价键发生断裂,体系从四配位结构变成三配位结构,通过占主导作用的三配位结构,结合少量的四配位结构,形成三配位结构之间的互连接和三配位结构穿插四配位结构的连接形成的拓扑无序的液态结构.
The solid-liquid phase transition of InGaAs crystal was simulated by molecular dynamics. The radial distribution function, bond angle distribution function, coordination number and visualization were used to analyze the solid-liquid phase transition from different aspects of microstructure The results show that the microstructure of InGaAs system changes greatly during solid-liquid phase change. At first-order phase transformation, the average atomic energy and specific volume, radial distribution function, bond angle distribution Function, coordination number and atomic cross section, local atomic distribution and diamond structure analysis show a significant change in the melting process of InGaAs crystal atoms covalent bond rupture, the system from the four coordination structure into three coordination structure , Through the dominant triple coordination structure combined with a small amount of tetrahedral coordination structure to form a topologically disordered liquid structure formed by the interconnection of the three coordination structures and the connection of the triple coordination structure interspersed with the four coordination structures.