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Collective excitations and viscosity in liquid Bi

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Details

Original languageEnglish
Article number184502
JournalJournal of Chemical Physics
Volume145
Issue number18
DOIs
Publication statusPublished - 14 Nov 2016
Publication typeA1 Journal article-refereed

Abstract

The analysis of extensive density functional/molecular dynamics simulations (over 500 atoms, up to 100 ps) of liquid bismuth at four temperatures between 573 K and 1023 K has provided details of the dynamical structure factors, the dispersion of longitudinal and transverse collective modes, and related properties (power spectrum, viscosity, and sound velocity). Agreement with available inelastic x-ray and neutron scattering data and with previous simulations is generally very good. The results show that density functional/molecular dynamics simulations can give dynamical information of good quality without the use of fitting functions, even at long wavelengths.

Publication forum classification

Field of science, Statistics Finland