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Using data obtained from first-principles calculations, we show that theposition of the morphotropic phase boundary (MPB) and transition temperature atMPB in ferroelectric perovskite solutions can be predicted with quantitativeaccuracy from the properties of the constituent cations. We find that the molefraction of PbTiO$_3$ at MPB in Pb(B$'$B$''$)O$_3$-PbTiO$_3$,BiBO$_3$-PbTiO$_3$ and Bi(B$'$B$''$)O$_3$-PbTiO$_3$ exhibits a lineardependence on the ionic size (tolerance factor) and the ionic displacements ofthe B-cations as found by density functional theory calculations. Thisdependence is due to competition between the local repulsion and A-cationdisplacement alignment interactions. Inclusion of first-principles displacementdata also allows accurate prediction of transiton temperatures at the MPB. Theobtained structure-property correlations are used to predict morphotropic phaseboundaries and transition temperatures in as yet unsynthesized solid solutions.Comment: Accepted for publication in J. Appl. Phy

journal of applied physics

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