InGaAs晶体固-液相变过程中的拓扑结构的演变机制

发布时间：2018-03-26 16:38

本文选题：分子动力学模拟　切入点：InGaAs晶体　出处：《科学通报》2017年07期

【摘要】：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.
[Abstract]:The solid-liquid phase variation process of InGaAs crystal was simulated by molecular dynamics. The methods of radial distribution function, bond angle distribution function, coordination number statistics and visualization were used. The structural evolution of the solid-liquid phase transition process is analyzed from different aspects of the microstructure. The results show that the microstructure of the InGaAs system changes greatly during the first order phase transition. Its atomic average energy and specific volume, radial distribution function, bond angle distribution function, coordination number and atomic section, The local atomic distribution and diamond structure analysis show obvious changes. During the melting process, the covalent bond between atoms of InGaAs crystal is broken, and the system changes from four coordination structure to three coordination structure, through the dominant three coordination structure. Combined with a small number of four-coordination structures, a topologically disordered liquid structure is formed by the interconnectedness between the tri-coordination structures and the insertion of the four-coordination structures between the tri-coordination structures.
【作者单位】：贵州大学大数据与信息工程学院新型光电子材料与技术研究所;
【基金】：国家自然科学基金(61264004) 贵州省国际科技合作项目(黔科合外G字[2012]7004) 贵州省高层次创新人才培养项目(黔科合人才[2015]4015) 贵州省自然科学基金(黔科合J字[2013]2119) 贵州省优秀教育科技人才省长基金(黔省专合字[2011]40号) 贵州大学研究生创新基金(研理工2016067)资助
【分类号】：O76

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