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Molecular dynamics studies on vacancy movement in crystalline silicon |
QIAO Yonghong ; WANG Shaoqing |
Shenyang National Laboratory for Materials Science; Institute of Metal Research; The Chinese Academy of Sciences; Shenyang 110016 |
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Cite this article:
QIAO Yonghong; WANG Shaoqing. Molecular dynamics studies on vacancy movement in crystalline silicon. Acta Metall Sin, 2005, 41(3): 231-234 .
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Abstract A molecular dynamics (MD) simulations was performed to study the thermodynamic
behavior of vacancies in crystalline silicon. In the simulation,
we adopt the Stillinger-Weber
potential used commonly for silicon
to describe the interaction between atoms. Two
kinds of methods were employed to trace the jump of a vacancy, and its activation energy in the
crystal was also calculated. The statistic explanation of the definition of vacancy jump proposed by
Thomas was given. Besides, we find that most of vacancy jumps are performed passing through a
metastable state.
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Received: 21 April 2004
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