This title appears in the Scientific Report :
2016
Please use the identifier:
http://hdl.handle.net/2128/18977 in citations.
Please use the identifier: http://dx.doi.org/10.1063/1.4965429 in citations.
Collective excitations and viscosity in liquid Bi
Collective excitations and viscosity in liquid Bi
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 rela...
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Personal Name(s): | Ropo, Matti |
---|---|
Akola, Jaakko / Jones, Robert O. (Corresponding author) | |
Contributing Institute: |
Quanten-Theorie der Materialien; IAS-1 JARA - HPC; JARA-HPC JARA-FIT; JARA-FIT Quanten-Theorie der Materialien; PGI-1 |
Published in: | The journal of chemical physics, 145 (2016) 18, S. 184502 |
Imprint: |
Melville, NY
American Institute of Physics
2016
|
PubMed ID: |
27846672 |
DOI: |
10.1063/1.4965429 |
Document Type: |
Journal Article |
Research Program: |
Density functional simulations of phases of elements Controlling Configuration-Based Phenomena Controlling Spin-Based Phenomena |
Link: |
OpenAccess |
Publikationsportal JuSER |
Please use the identifier: http://dx.doi.org/10.1063/1.4965429 in citations.
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. |