Ab-initio simulation of high-temperature liquid selenium
arXiv:mtrl-th/9506008 · doi:10.1016/S0022-3093(96)00476-0
Abstract
Ab initio molecular dynamics simulation is used to investigate the structure and dynamics of liquid Se at temperatures of 870 and 1370~K. The calculated static structure factor is in excellent agreement with experimental data. The calculated radial distribution function gives a mean coordination number close to 2, but we find a significant fraction of one-fold and three-fold atoms, particularly at 1370~K, so that the chain structure is considerably disrupted. The self-diffusion coefficient has values ($\sim 1 \times 10^{-8}$~m~s$^{-1}$) typical of liquid metals.
10 pages, 4 Poscript figures, uses REVTEX