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Atomistic Study of Energy and Structure of Surfaces in NiO

Published online by Cambridge University Press:  15 February 2011

M. Yan ,
S. P. Chen ,
A. F. Voter  and
T. E. Mitchell
M. Yan
Affiliation:
Theoretical Division, Los Alamos Natl. Lab., Los Alamos, NM 87545
S. P. Chen
Affiliation:
Theoretical Division, Los Alamos Natl. Lab., Los Alamos, NM 87545
A. F. Voter
Affiliation:
Theoretical Division, Los Alamos Natl. Lab., Los Alamos, NM 87545
T. E. Mitchell
Affiliation:
Center for Materials Science, Los Alamos Natl. Lab., Los Alamos, NM 87545
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Abstract

The structure and energy of surfaces in NiO have been studied by atomistic calculations employing short range Buckingham potentials fitted to properties of NiO. The polarizability of lattice anions is included by using the shell model. The results show that the surface energy depends strongly on surface orientation, and the {100} surface has the lowest energy. Surfaces with higher energy prefer to reconstruct into {100} facets to lower their energy and to stabilize their structure.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 357: Symposium C – Structure and Properties of Interfaces in Ceramics , 1994 , 441
Copyright
Copyright © Materials Research Society 1995

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