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Atomistic Simulations of the Work of Adhesion at Metal Oxide Interfaces

Published online by Cambridge University Press:  10 February 2011

T. Ohira  and
Y. Inoue
T. Ohira
Affiliation:
Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd., Yokohama, 236, Japan, ohira@atrc.mhi.co.jp
Y. Inoue
Affiliation:
Advanced Technology Research Center, Mitsubishi Heavy Industries, Ltd., Yokohama, 236, Japan, ohira@atrc.mhi.co.jp
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Abstract

In this work we have studied magnetite scale adhesion on a tube made from some different type materials, and treated metal oxide interfaces between magnetite scales (Fe3O4) and stainless steel tube surface oxides (NiFe2O4) or chromium coating tube surface oxides (Cr2O3, FeCr2O4). In this paper we have defined new MEAM (Modified Embedded Atom Method) parameters for Fe-O, Cr-O, Ni-O, Fe-Ni, and Fe-Cr pair interactions based on experimental information such as lattice constants, cohesive energies, bulk moduli of those metal oxides, and have calculated the work of adhesion at Fe3O4 (110) / Fe3O4 (110), NiFe2O4(110), Cr2O3(110), Cr2O3(100), FeCr2O4(110) interfaces where a cluster-surface interfacial model is adopted. As the results of the calculation, it was found that there is an energy barrier, which prevents scales from approaching a tube surface, in a potential energy curve vs. a separation between scales and chromium coating surfaces. We further discuss the effect of surface directions at interfaces on the work of adhesion.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 401
Copyright
Copyright © Materials Research Society 1998

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References

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