二组元置换式面心立方固溶体晶格畸变的晶体学模拟

Crystallographic Simulation of Lattice Distortion of Two-Component Face-Centered Cubic Substitution Solid Solution

针对不同成分的二组元置换式面心立方固溶体,采用刚性球模型并结合随机函数控制,进行(111)晶面原子排列的晶体学特征分析。在此基础上,采用等效计算方法,分析了不同成分下的Ti-Zr、Ti-Al、Zr-Al 3个体系的二组元置换式固溶体(111)面的晶格常数的变化特征,并与Vegard经验定律进行对比,给出了刚性球模型中由于原子尺寸不同而引起的晶格畸变对晶格常数及相结构的影响关系。

The crystallographic characteristics of(111)crystal plane atomic arrangement were analyzed by using rigid sphere model combined with random function control for two component face-centered cubic substitution solid solutions with different compositions.On this basis,the change characteristics of the lattice constants of the(111)plane in the two-component replacement solid solution Ti-Zr,Ti-Al and Zr-Al systems with different components were analyzed by equivalent calculation method.The calculated results were compared with the ones coming from Vegard s empirical law.The influence of lattice distortion on lattice constant and phase structure due to different atomic size in rigid sphere model was given.