TUTCRIS - Tampereen teknillinen yliopisto

TUTCRIS

Collective excitations and viscosity in liquid Bi

Tutkimustuotosvertaisarvioitu

Yksityiskohdat

AlkuperäiskieliEnglanti
Artikkeli184502
JulkaisuJournal of Chemical Physics
Vuosikerta145
Numero18
DOI - pysyväislinkit
TilaJulkaistu - 14 marraskuuta 2016
OKM-julkaisutyyppiA1 Alkuperäisartikkeli

Tiivistelmä

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.

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