中文摘要：

提出了Ga1-xInxNyAs1-y材料中组分比为整数且x：y≥4时，直接生长和完全退火后各二元化合键平均键长的统计模型。该模型首先计算特定组分超单胞的键统计分布。然后结合前人实验采用Guass分布拟合各N最近邻原子团簇的存在几率。并总结出平均键长的公式。最后，用基于第一性原理的Material Studio软件中的DMol^3模块计算并读取Ga28In4N1AS31超单胞在不同N最近邻原子环境下的最优化键长，实现该组分条件下平均键长和应变的计算。结果表明，退火后局域应变和体系总应变均呈减少趋势，这与前人实验结果具有较好的一致性。

英文摘要：

A statistical model, which calculates the average bond lengths in as-grown and fully annealed Ga1-xInxNyAs1-y alloys when the constituent proportion is an integer and x： y≥4, is proposed. First, the statistical bond distributions of a definite supercell was calculated, and then the formulas of the average lengths was generalized after extracting the distribution probabilities of the N centered nearest-neighbor clusters with Gat is distribution based on former experiments. Finally, the optimized bond lengths of Ga28In4N1As31 supercells under different nearest-neighbor environments were obtained using DMol3 module in Material Studio software based on the first principle, and the average bond lengths and strain were computed. It is found that both the local strain and the total strain of the system would decrease after annealing, which was in good agreement with the previous researches.