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Atomic-Scale Simulations of Structural Properties of Ceramics

Published online by Cambridge University Press:  15 February 2011

D. J. Keffer ,
F. H. Streitz  and
J. W. Mintmire
D. J. Keffer
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC 20375
F. H. Streitz
Affiliation:
Physics Department, Auburn University, Auburn, AL 36849
J. W. Mintmire
Affiliation:
Code 6179, Naval Research Laboratory, Washington, DC 20375
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Abstract

We have recently developed a novel computational method for molecular dynamics simulations of metal oxide ceramics. This approach explicitly includes variable charge transfer between anions and cations. This method has been used to model the structural properties of bulk and surface alumina and aluminum systems including tensile failure of the bulk systems, as well as to model the rupture under tensile stress of an interface between a (0001) face of a-alumina and a (111) face of aluminum. We have applied this method to perform atomic-scale simulations of nanoindentation of ceramic and model rigid tips onto metal and ceramic substrates.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 453: Symposium R – Solid State Chemistry of Inorganic Materials , 1996 , 209
Copyright
Copyright © Materials Research Society 1997

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References

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