Author:
Dubinin Nikolay,Ryltsev Roman
Abstract
Recently, for calculating the effective pair interactions in liquid transition metals, we have developed an approach which includes the Wills-Harrison and Bretonnet-Silbert models as limit cases. Here, we apply this approach to noble liquid metals. The dependencies of pair potentials and corresponding MD-simulated pair correlation functions in pure liquid Cu, Ag and Au on the portion of the non-diagonal (with respect to the magnet quantum number) d-d-electron couplings in the metal under consideration are studied. The model provides a good agreement with experimental and ab initio data for pair correlation functions, structure factors and velocity autocorrelation functions.
Funder
Ministry of Science and Higher Education of the Russian Federation
Subject
General Materials Science,Metals and Alloys
Cited by
3 articles.
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