Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals
SUN Tie-Ying1, LONG Xing-Gui1, WANG Jun2, HOU Qing2,WU Zhong-Cheng1, PENG Shu-Ming1, LUO Shun-Zhong1
1Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 6219002Key Lab for Radiation Physics and Technology, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610061
Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals
SUN Tie-Ying1;LONG Xing-Gui1;WANG Jun2;HOU Qing2,WU Zhong-Cheng1;PENG Shu-Ming1;LUO Shun-Zhong1
1Institute of Nuclear Physics and Chemistry, China Academy of Engineering Physics, Mianyang 6219002Key Lab for Radiation Physics and Technology, Institute of Nuclear Science and Technology, Sichuan University, Chengdu 610061
摘要Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 300K. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium--titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.
Abstract：Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 300K. The nucleation and growth of helium bubble has been simulated up to 50 helium atoms. The approach to simulate the bubble growth is to add helium atoms one by one to the bubble and let the system evolve. The titanium cohesion is based on the tight binding scheme derived from the embedded atom method, and the helium--titanium interaction is characterized by fitted potential in the form of a Lennard-Jones function. The pressure in small helium bubbles is approximately calculated. The simulation results show that the pressure will decrease with the increasing bubble size, while increase with the increasing helium atoms. An analytic function about the quantitative relationship of the pressure with the bubble size and number of helium atoms is also fitted.
[1] Wilson W D, Bisson C L and Baskes M I 1981 Phys.Rev. B 24 5616 [2] Thomas G J, Swansiger W A and Baskes M I 1979 J.Appl. Phys. 50 6942 [3] Abell G C and Cowgill D F 1991 Phys. Rev. B 444178 [4] Baskes M I and Wilson W D 1983 Phys. Rev. B 272210 [5] Puska M J and Nieminen R M 1984 Phys. Rev. B 29 5382 [6] Schober T, Lasser R, Jager W and Thomas G J 1984 J. Nucl. Mater. 122&123 571 [7] Trinkhaus H and Ullmaier H 1979 J. Nucl. Mater. 85&86 823 [8] Morishita K, Sugano R and Wirth B D 2003 J. Nucl.Mater. 323 243 [9] Jensen K O and Nieminen R M 1987 Phys. Rev. B 35 2087 [10] Wang L and Ning X J 2003 Chin. Phys. Lett. 20 1416 [11] Koyanagi M, Ohsawa K and Kuramoto E 1999 J. Nucl.Mater. 271&272 205 [12] Hou Q, Hou M, Bardotti L, Prevel B, Melinon P and PerezA 2000 Phys. Rev. B 62 2825 [13] Daw M S and Baskes M I 1983 Phys. Rev. Lett. 50 1285 [14] Daw M S and Baskes M I 1984 Phys. Rev. B 296443 [15] Fabrizio C and Vittorio R 1993 Phys. Rev. B 48 22-33 [16] Wang J et al 2006 Chin. Phys. Lett. 23 1666 [17] Aziz R A, Nain V P S, Carley J S, Taylor W L andMcConville G T 1979 J. Chem. Phys. 70 4330 [18] Allen M P and Tildesley D J 1987 Computer Simulationof Liquids (London: Clarendon) p 48 [19] Donnelly S E 1985 Rad. Effects 90 1 [20] Liu T J, Wang Y X and Pan Z Y 2006 Chin. Phys.Lett. 23 1261
2008, Vol. 25 
