Kinetic Monte Carlo code development and application on the formation of hydrogen-vacancy clusters in tungsten

论文摘要

We have developed an object kinetic Monte Carlo（OKMC）code and simulated hydrogen-vacancy clustering behavior and dependence on temperature and hydrogen-vacancy ratio in tungsten.For each of the temperatures we simulated from 300 K to1000 K,HnV clusters with smaller n form before those with larger n.The elevating temperature leads to a decrease in hydrogen vacancies:H10V and H9V clusters dominate at 300 K and 600 K,whereas H5V,H6V,and H7V clusters dominate when the temperature reaches 1000 K.Furthermore,only HnV clusters with smaller n formed when a lower hydrogen-vacancy ratio was used due to insufficient availability of hydrogen atoms to occupy vacancies.The results suggest hydrogen emission occurs very rarely at lower temperatures,while higher temperatures facilitate the dissociation of hydrogen from HnV clusters.

论文目录

• 1 Introduction
• 2 Methodology
•   2.1 The object kinetic Monte Carlo
•   2.2 Objects of OKMC method
•   2.3 Parameterization
• 3 Results and discussion
•   3.1 Diffusion coefficient
•   3.2 Effects of simulation box size on HnV clustering
•   3.3 Clustering of hydrogen and vacancy: Effects oftemperature
•   3.4 Clustering of hydrogen and vacancy:Effects of hydrogen-vacancy ratio
• 4 Conclusions

文章来源

类型: 期刊论文

作者: Chao Meng,JianNan Hao,Ke Xu,Li-Fang Wang,XiaoLin Shu,Shuo Jin,Guang-Hong Lu

来源: Science China(Physics,Mechanics & Astronomy) 2019年01期

年度: 2019

分类: 基础科学,工程科技Ⅰ辑

专业: 金属学及金属工艺

单位: Department of Physics, Beihang University,Beijing Key Laboratory of Advanced Nuclear Materials & Physics, Beihang University

基金: supported by the National Natural Science Foundation of China(Grant Nos.11675009,and 51720105006),the Science Challenge Project(Grant No.JCKY 2016212A502)

分类号: TG146.411

页码: 87-93

总页数: 7

文件大小: 5550K

下载量: 20