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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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