摘要
针对目前对于应力条件下材料缺陷演化的认识不足,本文以α-Zr材料为研究对象,采用分子动力学方法模拟计算由4个BS型间隙原子构成的缺陷团簇在材料中的扩散行为,研究了几种温度条件下拉伸应变及晶向对缺陷团簇扩散行为的影响。研究发现:温度、应变及晶向均会影响缺陷团簇在α-Zr材料中的扩散行为,缺陷团簇的扩散系数存在差异。结果表明:无应变条件下缺陷团簇在α-Zr材料中发生扩散且是三维扩散;沿[1120]晶向施加拉伸应变时对扩散的影响最明显,[1120]晶向是缺陷团簇主要的扩散晶向,当应变3%时扩散是一维的;应变作用在[1120]和[1100]晶向时,缺陷团簇的迁移能减小,应变作用在[0001]晶向时迁移能增加。本文的研究结果能为α-Zr材料的辐照损伤效应研究提供依据。
At present,there lacks an understanding on the evolution of defects in materials under stress conditions.In this paper,by means of molecular dynamics,diffusion behaviors of defect clusters composed of 4 BS interstitial atoms inα-Zr material are simulated.The diffusion behavior,including the influence of tensile strain and direction on the diffusion behavior of defect clusters under several temperature conditions,is studied.It is found that temperature,strain,and direction will affect the diffusion of defect clusters inα-Zr material,and the diffusion coefficients of defect clusters are different.The simulation results show that the defect clusters diffuse in theα-Zr material three-dimensionally under the condition of no strain;when strain is applied in the[1120]crystal orientation,the influence on diffusion is most obvious;[1120]crystal orientation is the main diffusion direction of defect clusters,and the diffusion is one-dimensional when strain is 3%.When the strain acts in the[1120]and[1100]crystal orientation,the migration energy of defect clusters decreases.When the strain acts in the[0001]crystal orientation,the migration energy increases.The results of this paper can provide a basis for the study of the radiation damage effects ofα-Zr material.
作者
周起印
李忠宇
ZHOU Qiyin;LI Zhongyu(College of Nuclear Science and Technology, Harbin Engineering University, Harbin 150001, China)
出处
《哈尔滨工程大学学报》
EI
CAS
CSCD
北大核心
2021年第3期376-381,共6页
Journal of Harbin Engineering University
基金
国家核能开发项目.
关键词
分子动力学
间隙原子
拉伸应变
缺陷团簇
α-Zr
扩散
扩散系数
迁移能
molecular dynamics
interstitial atom
tensile strain
defect cluster
α-Zr
diffusion
diffusion coefficient
migration energy