Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/112199
Title: Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models
Authors: Dubinin, N.
Ryltsev, R.
Issue Date: 2021
Publisher: MDPI AG
MDPI AG
Citation: Dubinin N. Effective Pair Interactions and Structure in Liquid Noble Metals within Wills-Harrison and Bretonnet-Silbert Models / N. Dubinin, R. Ryltsev // Metals. — 2021. — Vol. 11. — Iss. 7. — 1115.
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. © 2021 by the authors. Licensee MDPI, Basel, Switzerland.
Keywords: BRETONNET-SILBERT PSEUDOPOTENTIAL
D-D-ELECTRON COUPLING
LIQUID TRANSITION METAL
PAIR INTERATOMIC INTERACTION
WILLS-HARRISON APPROXIMATION
URI: http://hdl.handle.net/10995/112199
Access: info:eu-repo/semantics/openAccess
SCOPUS ID: 85109490342
PURE ID: 22820497
ISSN: 2075-4701
metadata.dc.description.sponsorship: Funding: This work is supported by the Russian Federation Ministry of Science and Higher Education through the state research target for the Institute of Metallurgy of the Ural Branch of Russian Academy of Sciences (Project No. 0396-2019-0002).
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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