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First-Principles Simulations and Z-Contrast Imaging of Impurities at <001> Tilt Grain Boundaries in Mgo

Published online by Cambridge University Press:  10 February 2011

Y. Yan ,
M. F. Chisholm ,
G. Duscher ,
S. J. Pennycook ,
A. Maiti  and
S. T. Pantelides
Y. Yan
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
M. F. Chisholm
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
G. Duscher
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 Department of Physics (M/C 273), University of Illinois at Chicago, Chicago, IL 60607
S. J. Pennycook
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831
A. Maiti
Affiliation:
Molecular Simulations Inc., 8 N. E. Executive Park, Burlington, MA 01803–5297
S. T. Pantelides
Affiliation:
Solid State Division, Oak Ridge National Laboratory, Oak Ridge, TN 37831 Department of Physics and Astronomy, Vanderbilt University, Nashville, TN 37235
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Abstract

First-principles density-functional calculations were used to study the effects of Ca impurities on the Σ=5 (310) <001> tilt grain boundaries in MgO. An equilibrium structure and two metastable structures of the grain boundaries in pure MgO have been established. The calculations further demonstrated that Ca impurities segregate at particular sites in the metastable grain boundary and induce a structural transformation. This result is consistent with atomic resolution Z-contrast imaging. The calculations also found that the impurities at the grain boundaries do not induce states in the band gap. The mechanism of the transformation is also discussed.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 492: Symposium S – Microscopic Simulation of Interfacial Phenomena in Solids… , 1997 , 181
Copyright
Copyright © Materials Research Society 1998

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References

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