Nuclear Science and Techniques

《核技术》(英文版) ISSN 1001-8042 CN 31-1559/TL     2019 Impact factor 1.556

Nuclear Science and Techniques ›› 2010, Vol. 21 ›› Issue (5): 271-274 doi: 10.13538/j.1001-8042/nst.21.271-274


The interaction of defects in titanium: A molecular dynamics study

CHEN Min 1,2,* HOU Qing2   

  1. 1 Key Subject Laboratory of National defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China 2 Key Laboratory for Radiation Physics and Technology of Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China
CHEN Min, HOU Qing. The interaction of defects in titanium: A molecular dynamics study.Nuclear Science and Techniques, 2010, 21(5): 271-274     doi: 10.13538/j.1001-8042/nst.21.271-274


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.

Key words: Molecular dynamics, Binding Energy, Helium-Vacancy cluster, Titanium