分子动力学方法研究钛中预存缺陷对氦融合的影响

Influence of defects on the coalescence of helium in titanium:An atomistic simulation

采用分子动力学方法模拟了在有预存氦空位复合物的体系中氦的迁移和融合,研究了氦融合的各向异性以及氦空位比和氦空位簇大小对氦融合的影响.研究发现:氦迁移的各向异性与体系中是否有氦空位簇无关;氦与氦空位簇的融合主要沿[001]方向;氦二聚物与氦空位簇的融合远快于单个氦原子与氦空位簇的融合.

Molecular dynamics was employed to study the migration and coalescence of He atom and He dimmer in Ti lattice which contains He-vacancy cluster. The influence of the ratio of helium to vacancy （He density） of the cluster and the He number of the cluster on coalescence of He and He-vacancy cluster in Ti lattice is studied. It is found that anisotropic diffusion is independent of the He-vacancy cluster in Ti lattice. The coalescence of helium and He-vacancy cluster is mainly along the [001] direction. The coalescence of He dimmer and He-vacancy cluster is faster than the coalescence of He atom and He-vacancy cluster.