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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 |
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| Cite this article: |
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SUN Tie-Ying, LONG Xing-Gui, WANG Jun et al 2008 Chin. Phys. Lett. 25 1784-1787 |
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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.
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| Keywords:
61.72.-y
02.70.Ns
07.05.Tp
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Received: 03 March 2008
Published: 29 April 2008
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| PACS: |
61.72.-y
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(Defects and impurities in crystals; microstructure)
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02.70.Ns
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(Molecular dynamics and particle methods)
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07.05.Tp
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(Computer modeling and simulation)
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