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Ab-initio simulation of high-temperature liquid selenium

F. Kirchhoff·M. J. Gillan·J. M. Holender
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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.

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F. Kirchhoff, M. J. Gillan, J. M. Holender. 1995-06-29. Ab-initio simulation of high-temperature liquid selenium. https://doi.org/10.1016/s0022-3093(96)00476-0

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