An analytic model for the optical properties of gold

被引:532
作者
Etchegoin, P. G. [1 ]
Le Ru, E. C. [1 ]
Meyer, M. [1 ]
机构
[1] Victoria Univ Wellington, MacDiarmid Inst Adv Mat & Nanotechnol, Sch Chem & Phys Sci, Wellington, New Zealand
关键词
D O I
10.1063/1.2360270
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The melting temperature of the six site model of Nada and van der Eerden (NvdE), is determined by using two different methods. A technique that is a combination of a Gibbs-Duhem integration and free energy calculations, can be used to refine the melting point of a potential. It also makes possible the determination of the coexistence point of a given model from the known value for a reference one. The melting temperature of NvdE potential was also calculated by direct coexistence. A set of N-p-T simulations was performed in which the solid and the liquid phases are put in contact. It was observed that the energy changes along the N-p-T simulation runs because, depending on the temperature of the system, the solid phase melts at the interface, and once phase change is completed, the energy remains constant.
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页数:3
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