Ab initio study of collective dynamics in the liquid phase of the equimolar alloy CsAu: Evidence for a nonmetallic state

The long-standing issue of a possible molten-salt-like state in the equimolar liquid alloy Cs-Au is discussed on the basis of an ab initio study of its collective dynamics at T = 913 K and three pressures. The dispersions of the longitudinal and transverse collective excitations for all pressures we...

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Bibliographic Details
Published in:Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2013-03, Vol.87 (10), Article 104201
Main Authors: Bryk, Taras, Klevets, Ivan
Format: Article
Language:English
Subjects:
Condensed matter
Dispersions
Dynamic structural analysis
Dynamic tests
Dynamics
Lead (metal)
Liquid alloys
Liquids
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Summary:The long-standing issue of a possible molten-salt-like state in the equimolar liquid alloy Cs-Au is discussed on the basis of an ab initio study of its collective dynamics at T = 913 K and three pressures. The dispersions of the longitudinal and transverse collective excitations for all pressures were calculated by a combination of ab initio simulations and the method of generalized collective modes (GCMs). A fit-free GCM analysis of contributions to the concentration dynamic structure factors and the existing gap between the long-wavelength longitudinal (LO) and transverse (TO) optical branches give evidence that the liquid alloy CsAu at ambient pressure reveals typical molten-salt-like features of its collective dynamics. Increasing pressure causes the reduction of the LO-TO gap and leads to metallization of the compressed liquid CsAu.
ISSN:1098-0121
1550-235X
DOI:10.1103/PhysRevB.87.104201