Ab-initio simulation of high-temperature liquid selenium

Details Ab-initio simulation of high-temperature liquid selenium Ab-initio simulation of high-temperature liquid selenium

1995-06-29

arxiv.org/abs/mtrl-th/9506008v1

Physics

Condensed Matter

Materials Science

10 pages, 4 Poscript figures, uses REVTEX

Scientific paper

10.1016/S0022-3093(96)00476-0

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.

Affiliated with

Also associated with

No associations

Rating

Ab-initio simulation of high-temperature liquid selenium does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Ab-initio simulation of high-temperature liquid selenium, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Ab-initio simulation of high-temperature liquid selenium will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-105884