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

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

作者机构：Department of Physics Beihang University Beijing Key Laboratory of Advanced Nuclear Materials & Physics Beihang University 

出 版 物：《Science China(Physics,Mechanics & Astronomy)》 (中国科学：物理学、力学、天文学（英文版）)

年 卷 期：2019年第62卷第1期

页      面：83-89页

核心收录：

学科分类：07[理学] 08[工学] 

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

主　　题：tungsten hydrogen vacancy KMC 

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 *** each of the temperatures we simulated from 300 K to1000 K,H_nV clusters with smaller n form before those with larger *** elevating temperature leads to a decrease in hydrogen vacancies:H_(10)V and H_9V clusters dominate at 300 K and 600 K,whereas H_5V,H_6V,and H_7V clusters dominate when the temperature reaches 1000 ***,only H_nV clusters with smaller n formed when a lower hydrogen-vacancy ratio was used due to insufficient availability of hydrogen atoms to occupy *** results suggest hydrogen emission occurs very rarely at lower temperatures,while higher temperatures facilitate the dissociation of hydrogen from H_nV clusters.