Please use this identifier to cite or link to this item: http://hdl.handle.net/10995/51202
Title: Pseudopotential calculation of the structure and thermodynamics of liquid alkali metals with a square-well model as a reference system
Authors: Dubinin, N. E.
Yuryev, A. A.
Vatolin, N. A.
Issue Date: 2012
Citation: Dubinin N. E. Pseudopotential calculation of the structure and thermodynamics of liquid alkali metals with a square-well model as a reference system / N. E. Dubinin, A. A. Yuryev, N. A. Vatolin // Journal of Structural Chemistry. — 2012. — Vol. 53. — № 3. — P. 468-475.
Abstract: We investigate the applicability of a variational method with a new reference system (square-well model) to the description of the structure and thermodynamics of liquid metals. An expression for the system entropy for a one-component fluid is derived. The three parameters of the model (the hard-sphere diameter and the width and depth of the square well) are determined by the variational method using the local pseudopotential approximation. The approach is used for liquid Na and K, and the calculated results are compared with experiment. It is shown that the approach can provide a realistic description of the properties of liquid metals. Original Russian Text Copyright © 2012 by N. É. Dubinin, A. A. Yuryev, N. A. Vatolin.
Keywords: LIQUID METAL
PAIR INTERATOMIC INTERACTION
PSEUDOPOTENTIAL
REFERENCE SYSTEM
STRUCTURE FACTOR
THERMODYNAMIC PROPERTIES
VARIATIONAL METHOD
URI: http://hdl.handle.net/10995/51202
https://elar.urfu.ru/handle/10995/51202
Access: info:eu-repo/semantics/restrictedAccess
SCOPUS ID: 84867077469
WOS ID: 000306947900008
PURE ID: 1084244
ISSN: 0022-4766
DOI: 10.1134/S0022476612030080
Appears in Collections:Научные публикации, проиндексированные в SCOPUS и WoS CC

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