The interaction of defects in titanium: a molecular dynamics study

Behaviors and properties of helium in titanium were explored by molecular dynamics (MD) simulation in this study. The influence of He number, vacancy number and He density (ratio of helium to vacancy) on the thermal stability of HenVm clusters (where n and m denote the number of He atoms and vacancies) were investigated. Meanwhile, interactions among He atoms, SIA atoms and vacancies were discussed. The results demonstrate that the binding energies of an interstitial helium atom primarily depend on He and vacancy numbers rather than the helium-to-vacancy ratio (n/m). It is different from the previous report of other researchers. The binding energies of an isolated vacancy and a self-interstitial titanium atom depend on both the number of helium atoms and the helium-to-vacancy ratio (n/m) of clusters. The thermal stability of clusters is decided by the competitive processes among thermal emissions of vacancy, SIA and helium atom. (authors)