The structure of molten CsAu: ab initio and Monte Carlo study
B J Costa Cabral; M Natalia; D S Cordeiro; M M Telo da Gama; B J Costa Cabral; Dept. de Quimica, FCUL, Lisboa, Portugal; M Natalia; Dept. de Quimica, FCUL, Lisboa, Portugal; D S Cordeiro; Dept. de Quimica, FCUL, Lisboa, Portugal; M M Telo da Gama; Dept. de Quimica, FCUL, Lisboa, Portugal
Журнал:
Journal of Physics: Condensed Matter
Дата:
1991-07-22
Аннотация:
The authors report the results of a Monte Carlo simulation for the structure of the stoichiometric CsAu melt, based on an ab initio quantum mechanical calculation of the interionic potentials, which is an excellent agreement with experiment.
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