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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