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Atomic Scale Simulations of Tensile Failure in Metal Oxides

Published online by Cambridge University Press:  15 February 2011

F. H. Streitz  and
J. W. Mintmire
F. H. Streitz
Affiliation:
Naval Research Laboratory, Washington, DC 20375
J. W. Mintmire
Affiliation:
Naval Research Laboratory, Washington, DC 20375
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Abstract

We describe atomic-scale simulations of the failure under tensile load of an aluminum-alumina heterostructure, comparing the results with similar simulations of failure in metallic aluminum and the ceramic α-alumina. The simulations were performed using a novel computational method which explicitly includes variable charge transfer between cations and anions in an empirical potential. From our simulations we estimate the theoretical limit of yield stress for the interface to be approximately 2 GPa, at a strain of only a few percent. The theoretical limit for yield stress in α-alumina, for comparison, is about 45 GPa.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 357: Symposium C – Structure and Properties of Interfaces in Ceramics , 1994 , 459
Copyright
Copyright © Materials Research Society 1995

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