The interaction of defects in titanium: A molecular dynamics study

The interaction of defects in titanium: A molecular dynamics study 1 2 corresp first-author Corresponding author. E-mail address: cm907@126.com Corresponding author. E-mail address: cm907@126.com cm907@126.com 2 Key Subject Laboratory of National defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China Key Subject Laboratory of National defense for Radioactive Waste and Environmental Security, Southwest University of Science and Technology, Mianyang 621010, China Key Laboratory for Radiation Physics and Technology of Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China Key Laboratory for Radiation Physics and Technology of Ministry of Education, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610064, China 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 He n V m 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. Molecular dynamics Binding Energy Helium-Vacancy cluster Titanium References Morishita K , Sugano R , Wirth B D . J Nucl Mater , 2003 , 323 : 243 - 250 . J Nucl Mater Adams J B , Wolfer W G . J Nucl Mater , 1989 , 166 ( 3 ): 235 - 242 . J Nucl Mater Seletskaia T , Osetsky Y N , Stoller R E , et al . J Nucl Mater , 2006 , 351 : 109 - 118 . J Nucl Mater Cayphas J M , Hou M , Coheur L . J Nucl Mater , 1997 , 246 : 171 - 179 . J Nucl Mater Murali S . J Alloy Compd . 2006 , 426 : 200 - 204 . J Alloy Compd Lu C , Ni S , Chen W , Zhang C , Wang Y . Nucl Sci Tech , 2008 , 19 : 365 - 369 . Nucl Sci Tech Morishita K , Sugano R , Wirth B D , et al . Nucl Instr Meth , 2003 , B202 : 76 - 81 . Nucl Instr Meth Ao B , Wang X , Hu W , Yang J . Phys Status Solidi B , 2008 , 245 : 1493 - 1497 . Phys Status Solidi B Gao F , Heinisch H , Kurtz RJ . J Nucl Mater , 2006 , 351 : 133 - 140 . J Nucl Mater Adams JB , Wolfer WG . J Nucl Mater , 1988 , 158 : 25 - 29 . J Nucl Mater Baskes MI , Wilson WD . J Nucl Mater , 1976 , 63 : 126 - 131 . J Nucl Mater Yang XY , Hu WY , Yuan XJ , et al . Chinese Physics B , 2008 , 17 ( 7 ): 2633 - 2638 . Chinese Physics B Finnis MW , Agnew P , Foreman AJE . Phys Rev B , 1991 , 44 : 567 . Phys Rev B Hou Q , Hou M , Bardotti L , et al . Phys Rev B , 2000 , 62 : 2825 . Phys Rev B Cleri F , Rosato V . Phys Rev B , 1993 , 48 : 22 - 33 . Phys Rev B Nieminen RM . In: Donnelly SE , Evans JH (eds). Fundamental Aspects of Inert Gases in Solids . New York : Plenum , 1991 : 3 . Fundamental Aspects of Inert Gases in Solids Wang J , Hou Q , Sun TY , et al . Chin Phys Lett , 2006 , 23 ( 7 ): 1666 - 1669 . Chin Phys Lett Wang J , Hou Q , Sun T , et al . J Appl Phys , 2007 , 102 : 093510 . J Appl Phys Chen M , Hou Q , Wang J , et al . Solid State Commun , 2008 , 148 : 178 - 181 . Solid State Commun Chen M , Wang J , Hou Q . Acta Phys. Sin . 2009 , 58 : 1149 - 1153 (in Chinese) . Acta Phys. Sin Chen M , Hou Q . Acta Phys Sin , 2010 , 59 : 1192 - 1196 (in Chinese) . Acta Phys Sin Wilson W D , Bisson C L , Baskes M I . Phys Rev B , 1981 , 24 : 5616 - 5624 . Phys Rev B Van der Kolk G J , van Veen A , Caspers LM , et al . J Nucl Mater , 1985 , 127 : 56 - 66 . J Nucl Mater 10.13538/j.1001-8042/nst.21.271-274 Supported by the National Natural Science Foundation of China ( Grant No 10775101) . 2010-06-24 2010-10-20 2021-01-19 2010 Nuclear Science and Techniques 05 21