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Derivation of interionic potentials using embedded quantum-mechanical clusters: Cation and anion impurities in MgO

Published online by Cambridge University Press:  31 January 2011

Ravindra Pandey ,
Jun Zuo  and
A. Barry Kunz
Ravindra Pandey
Affiliation:
Department of Physics, Michigan Technological University, Houghton, Michigan 49931
Jun Zuo
Affiliation:
Department of Physics, Michigan Technological University, Houghton, Michigan 49931
A. Barry Kunz
Affiliation:
Department of Physics, Michigan Technological University, Houghton, Michigan 49931
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Abstract

The ICECAP methodology is used to derive interionic potentials of some cation and anion impurities in MgO, namely, Li+, Na+, K+, Be2+, H−, S2−, and O2−. Analysis is given of the defect energies obtained by using the derived impurity potentials. Based on the available experimental data, comparison is made to justify the reliability of the derived impurity potential for Be2+. The calculated activation energy for Be2+ diffusion comes out to be 1.54 eV as compared to the experimental value of 1.60 eV, which is considered to be very satisfactory.

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Type
Articles
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Journal of Materials Research , Volume 5 , Issue 3 , March 1990 , pp. 623 - 628
Copyright
Copyright © Materials Research Society 1990

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References

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