物理学报2011，Vol.60Issue(10)：524-529,6.
金属钨中氦行为的分子动力学模拟
Molecular dynamics simulation of helium behavior in tungsten matrix
摘要
Abstract
The helium behavior in tungsten matrix is investigated by means of molecular dynamics.Firstly,the He-W potential is created by combining the ZBL potential with the data from an ab intio method.The formation energy calculations predict that the most stable configuration for helium in interstitial position is the tetrahedral site,which is in good agreement with recent research results.The helium diffusion is simulated in great detail in a temperature range from 400 K to 1200 K,and the migration energy is obtained to be between the experimental data and the ab intio calculation result.Finally,the mechanism of helium accumulation in its initial stage is investigated from the viewpoint of energy.It is found that as the helium cluster grows,the binding energy of each additional helium atom to the cluster tends to increase,which is conducible to the further growth of the helium cluster.关键词
氦扩散/氦团簇/辐照损伤/分子动力学模拟Key words
helium diffusion/helium cluster/radiation damage/molecular dynamics分类
数理科学引用本文复制引用
汪俊,张宝玲,周宇璐,侯氢..金属钨中氦行为的分子动力学模拟[J].物理学报,2011,60(10):524-529,6.基金项目
国家自然科学基金 （）
国家磁约束聚变项目（批准号：2009GB106004）资助的课题 （）
