Microscopic dynamics in liquid binary alloys: orbital-free \textsl{ab-initio} molecular dynamics studies
We report an ab-initio molecular dynamics study on the collective excitations in several s-p bonded liquid binary alloys. Results are reported for the Li–Na, Li–Mg, K–Cs and Li–Ba liquid alloys at different concentrations, which display mass ratios ranging from = 3 for Li–Na to ≈ 20 for Li–Ba, a...
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| Datum: | 2008 |
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| Hauptverfasser: | , |
| Format: | Artikel |
| Sprache: | English |
| Veröffentlicht: |
Інститут фізики конденсованих систем НАН України
2008
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| Schriftenreihe: | Condensed Matter Physics |
| Online Zugang: | http://dspace.nbuv.gov.ua/handle/123456789/119004 |
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| Назва журналу: | Digital Library of Periodicals of National Academy of Sciences of Ukraine |
| Zitieren: | Microscopic dynamics in liquid binary alloys: orbital-free \textsl{ab-initio} molecular dynamics studies / D.J. González, L.E. González // Condensed Matter Physics. — 2008. — Т. 11, № 1(53). — С. 155-168. — Бібліогр.: 33 назв. — англ. |
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Digital Library of Periodicals of National Academy of Sciences of Ukraine| Zusammenfassung: | We report an ab-initio molecular dynamics study on the collective excitations in several s-p bonded liquid
binary alloys. Results are reported for the Li–Na, Li–Mg, K–Cs and Li–Ba liquid alloys at different concentrations,
which display mass ratios ranging from = 3 for Li–Na to ≈ 20 for Li–Ba, and varying ordering tendencies,
ranging from strong homocoordinating in Li–Na to mildly heterocoordinating for one concentration of Li–Ba.
The study has been carried out using the orbital free ab-initio molecular dynamics method, combined with
local ionic pseudopotentials constructed within the same framework. We analyze the dependence of the collective
modes on the concentration and the mass ratio of the alloy, finding a common behaviour for all systems
notwithstanding the different ordering tendencies. |
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