Molecular dynamics simulation of the local inherent structure of liquid silicon at different temperatures

Constant-volume and constant-temperature molecular dynamics simulations have been performed to study the inherent structural properties of liquid silicon (Formula presented) at different temperatures by using Tersoff potential. Our results first show that the 50°–60° peak in bond angle distributions decomposes into two peaks, which are located 52° and 60°, and a new peak at 75° appears; the 52° peak disappears with a small cutoff distance. The bond length of bonds contributing to 52° peak is much greater than the cutoff distance of covalent bond. The height of 52° peak at first increases and then decreases with temperature, and has a maximum at a certain temperature. The probability of the covalent bonds whose bond angle is greater than 67° shows an anomalous decrease at a certain temperature. These anomalous features may play an important role on the anomalous behavior of some physical properties in (Formula presented) such as electrical resistivity. The height of 60° and 75° peaks increases with temperature.