COMPUTER SIMULATION OF THE LIQUID Li4Pb ALLOY
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چکیده
We present a computer simulation of the partially ionic liquid alloy Li4Pb at 1085K. The calculation is based on the pairwise potentials used by Copestake et al, to describe the structure of this system: screened Coulomb interact ions plus a soft core repulsion. Diffusion coefficients and static and dynamical structure functions are evaluated and compared with experimental results. Pair correlation functions are also presented. The dynamical structure factors show in addition to the interdiffusion mode a propagating mode which is most strongly visible in the Li-Li partial van Hove function. We interpret this mode as an optical-like mode in the liquid.
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تاریخ انتشار 2017