Collective excitations and viscosity in liquid Bi
Research output: Contribution to journal › Article › Scientific › peer-review
Details
| Original language | English |
|---|---|
| Article number | 184502 |
| Journal | Journal of Chemical Physics |
| Volume | 145 |
| Issue number | 18 |
| DOIs | |
| Publication status | Published - 14 Nov 2016 |
| Publication type | A1 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.