Molecular dynamics studies on vacancy movement in crystalline silicon

Acta Metall Sin

2005, Vol. 41

Issue (3): 231-234 DOI:

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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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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.

Key words: Si crystal vacancy migration energy molecular dynamics

Received: 21 April 2004

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