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Quantum-chemical calculation of the adhesion energy of contacting dissimilar metals in a medium

Content Provider	Springer Nature Link
Author	Kornii, S. A. Kopylets’, V. I.
Copyright Year	2011
Abstract	We have constructed a model of the contact interaction of dissimilar metals Al–Fe, Al–Cr, Cu–Al, and Cu–Fe in the presence of particles of a corrosive medium. We have used here the quantum-chemical method of density functionals with the exchange-correlation functional of generalized gradient approximation and LANL2DZ basic set in the cluster approximation. The adhesion energy for clusters of dissimilar metals has been calculated, and its dependence on the composition of corrosive medium has been evaluated. We have established that the adhesion energy of dissimilar metals is determined by the summary contribution of the surface energies of both contacting metals. It has a “quasichemical character,” i.e., its values are intermediate between the chemisorption energy and the energy of forces of physical nature. We have established a substantial change in the distribution of surface charges and spin electron densities of contacting metals in the course of their interaction with water molecules, chlorine ions, and glycerol molecules.
Starting Page	583
Ending Page	590
Page Count	8
File Format	PDF
ISSN	1068820X
Journal	Materials Science
Volume Number	46
Issue Number	5
e-ISSN	1573885X
Language	English
Publisher	Springer US
Publisher Date	2011-05-25
Publisher Place	Boston
Access Restriction	One Nation One Subscription (ONOS)
Subject Keyword	quantum-chemical approach method of density functional metallic cluster electron structure surface energy adhesion energy corrosive medium spin electron density Structural Materials Characterization and Evaluation of Materials Materials Science Structural Mechanics
Content Type	Text
Resource Type	Article
Subject	Mechanics of Materials Condensed Matter Physics Materials Science Mechanical Engineering

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