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Calculating Surface Energies of Lead Magnesium Niobate Using Density Functional Theory

Published online by Cambridge University Press:  14 March 2011

George Kavarnos  and
Roger Richards
George Kavarnos
Affiliation:
EGG, Inc., Groton, Connecticut 06340
Roger Richards
Affiliation:
Submarine Sonar Department, Naval Undersea Warfare Center Division, Newport, Rhode Island 02841
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Abstract

Computations involving density functional theory have been performed on lead magnesium niobate (PMN) single crystal models in an effort to calculate their surface energies, which are believed to play a role in brittle fracture mechanisms. To establish credibility of this approach, test calculations were performed on MgO and SiC single crystal models. The surface energy of MgO was determined to be 1.2 J/m2, which is in close agreement with the experimental value. Similarly, the value for SiC, 8.03 J/m2, supported a level of confidence with this methodology. Surface energies were calculated for several simple perovskites and several PMN models. The calculated values suggest that changes in the A-site ion of PMN do not result in any significant changes in the surface energies.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 634: Symposium B – Structure and Mechanical Properties of Nanophase Materials-Theory & Computer Simulations vs. Experiment , 2000 , B6.10.1
Copyright
Copyright © Materials Research Society 2001

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References

REFERENCES

1. Cross, L. E., Ferroelectrics, 76, 241 (1987).Google Scholar
2. Pilgrim, S. M., Massuda, M. and Sutherland, A. E., J. Ameri. Cer. Soc., 75, 1970 (1992).Google Scholar
3. Griffith, A. A., Philos. Trans. R. Soc. London, Ser. A, 221, 163 (1921).Google Scholar
4. Gumbsch, P. and Cannon, R. M., Mater. Sci. Bull., 25, 15 (2000).Google Scholar
5. Hellan, K., Introduction to Fracture Mechanics (McGraw-Hill, 1984) pp.163–168.Google Scholar
6. Ismailzade, I. G., Soviet Phys., 5, 292 (1960).Google Scholar
7. Kohn, W. and Sham, L. J., Phys. Rev., 140A, 1133 (1965).Google Scholar
8. Gillan, M. J., Cont. Phys., 38, 115 (1997).Google Scholar
9. Molecular Simulations, Inc., San Diego, CA 92121-3752Google Scholar
10. Payne, M. C., Phase Transitions, 61, 41 (1997).Google Scholar
11. Tasker, P., Adv. Ceram., 10, 176 (1984).Google Scholar
12. Gilbert, C. J., Cao, J. J., DeJonghe, L. C. and Ritchie, R. O., J. Am. Ceram. Soc., 80, 2253 (1997).Google Scholar
13. Cotton, F. A. and Wilkinson, G., Advanced Inorganic Chemistry, 4th edition (Wiley, 1980), pp.362–3.Google Scholar
14. Lawrence, P. J. and Parker, S. C., Computer Modelling of Oxide Surfaces and Interfaces, Computer Modelling of Fluids, Polymers, and Solids, 293, NATO ASI Series, ed. Catlow, C. R. A., Parker, S. C., and Allen, M. P. (Kluwer, 1990), pp.219–48.Google Scholar
15. Thomson, R., Hsieh, C. and Rana, V., J. Appl. Phys., 42, 3154 (1971).Google Scholar