Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations

Ilya Grinberg, Matthew R. Suchomel, Peter K. Davies, Andrew M. Rappe

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202 Scopus citations

Abstract

Using data obtained from first-principles calculations, we show that the position of the morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy from the properties of the constituent cations. We find that the mole fraction of PbTiO3 at MPB in Pb (B′ B″) O3 - PbTiO3, BiBO3 - PbTiO3, and Bi (B′ B″) O3 - PbTiO3 exhibits a linear dependence on the ionic size (tolerance factor) and the ionic displacements of the B cations as found by density-functional-theory calculations. This dependence is due to competition between the local repulsion and A -cation displacement alignment interactions. Inclusion of first-principles displacement data also allows accurate prediction of transition temperatures at the MPB. The obtained structure-property correlations are used to predict morphotropic phase boundaries and transition temperatures in as yet unsynthesized solid solutions.

Original languageEnglish
Article number094111
JournalJournal of Applied Physics
Volume98
Issue number9
DOIs
StatePublished - 1 Nov 2005
Externally publishedYes

Bibliographical note

Funding Information:
This work was supported by the Office of Naval Research, under Grant Nos. N-000014-00-1-0372 and N00014-01-1-0860 and through the Center for Piezoelectrics by Design. We also acknowledge the support of the National Science Foundation, through the MRSEC program, Grant No. DMR00-79909. Computational support was provided by the Center for Piezoelectrics by Design, the DoD HPCMO, DURIP, and by the NSF CRIF program, Grant No. CHE-0131132.

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