AB-INITIO SIMULATION OF HIGH-TEMPERATURE LIQUID SELENIUM

Ab initio molecular dynamics simulation is used to investigate the str ucture and dynamics of liquid Se at temperatures of 870 and 1370 K. Th e calculated static structure factor is in excellent agreement with ex perimental data. The calculated radial distribution function gives a m ean coordination number close to 2, but we find a significant fraction of onefold and threefold atoms, particularly at 1370 K, so that the c hain structure is considerably disrupted. The self-diffusion coefficie nt has values (similar to 1x10(-8) m s(-1)) typical of liquid metals.