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Molecular-dynamics simulation evaluates the structural and dynamic properties of liquid silicon, suggesting insights into its behavior.
We have carried out molecular-dynamics simulation of liquid Si using the tight-binding Hamiltonian proposed by Goodwin, Skinner and Pettifor. The simulation results on the structural and dynamical properties (radial and angular distribution functions, the electronic density-of-states, and the diffusion constant) are presented and compared with results from classical-potential simulation and ab initio molecular dynamics (Car-Parrinello method).
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Wang et al. (1992) studied this question.
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