科研之友
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摘要
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. DOI: 10.1103/PhysRevB.87.104201
- 出版日期2013-3-7
