Molecular-dynamics study on atomistic structures of liquid silicon

Abstract

Structural characteristics of liquid silicon (l-Si) have been examined by molecular-dynamics calculations using the Tersoff empirical potential. Generated l-Si possesses a broad distribution of the coordination number dominated by the sixfold coordination. The average bond length increases with the coordination number. The bond angle distribution function indicated that l-Si has a preference for the bond angles of 60\ifmmode^\circ\else\textdegree\fi{} and 90\ifmmode^\circ\else\textdegree\fi{}. The 60\ifmmode^\circ\else\textdegree\fi{} peak mainly occurs from the atoms with longer bonds of the coordination number \ensuremath{\geqslant}5. We have also discussed a possible short-range order in l-Si that includes the atomic configurations with a close-packed layer, such as the simple hexagonal structure. \textcopyright{} 1996 The American Physical Society.