What question did this study set out to answer?

To investigate the structural and dynamical properties of liquid silicon through molecular-dynamics simulation.

June 1, 1992Open Access

Tight-binding molecular-dynamics study of liquid Si

CWC.Z. WangUnited States Department of Energy CCC. T. ChanRutgers, The State University of New Jersey KHKai‐Ming HoIowa State University

Key Points

To investigate the structural and dynamical properties of liquid silicon through molecular-dynamics simulation.
Molecular-dynamics simulation using the tight-binding Hamiltonian by Goodwin, Skinner, and Pettifor.
Comparison of simulation results with classical-potential simulation and ab initio molecular dynamics methods.
Analysis included radial and angular distribution functions, electronic density-of-states, and diffusion constant.
Simulation results match closely with ab initio molecular dynamics findings.
Key properties analyzed include radial and angular distribution functions, showing significant structural characteristics.
Diffusion constant values were derived to assess the dynamic behavior of liquid silicon.

Abstract

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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