Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

SUN Tie-Ying; LONG Xing-Gui; WANG Jun; HOU Qing; WU Zhong-Cheng; PENG Shu-Ming; LUO Shun-Zhong

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Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

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Molecular dynamics simulations are performed to investigate the behaviour of helium atoms in titanium at a temperature of 300 K.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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《中国物理快报：英文版》 |2008年第5期|1784-1787|共4页
作者
SUN Tie-Ying; LONG Xing-Gui; WANG Jun; HOU Qing; WU Zhong-Cheng; PENG Shu-Ming; LUO Shun-Zhong;
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作者单位

Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900;

Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900;

Key Lab for Radiation Physics and Technology,Institute of Nuclear Science and Technology,Sichuan University,Chengdu 610061;

Key Lab for Radiation Physics and Technology,Institute of Nuclear Science and Technology,Sichuan University,Chengdu 610061;

Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900;

Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900;

Institute of Nuclear Physics and Chemistry,China Academy of Engineering Physics,Mianyang 621900;

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正文语种 chi
中图分类物理学;
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Molecular Dynamics Simulations of Helium Behaviour in Titanium Crystals

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