Predicting morphotropic phase boundary locations and transition temperatures in Pb- and Bi-based perovskite solid solutions from crystal chemical data and first-principles calculations
作者： Ilya Grinberg , Matthew R. Suchomel , Peter K. Davies , Andrew M. Rappe
DOI: 10.1063/1.2128049
关键词:
摘要: Using data obtained from first-principles calculations, we show that the position of morphotropic phase boundary (MPB) and transition temperature at MPB in ferroelectric perovskite solutions can be predicted with quantitative accuracy properties constituent cations. We find mole fraction PbTiO3 Pb(B′B″)O3–PbTiO3, BiBO3–PbTiO3, Bi(B′B″)O3–PbTiO3 exhibits a linear dependence on ionic size (tolerance factor) displacements B cations as found by density-functional-theory calculations. This is due to competition between local repulsion A-cation displacement alignment interactions. Inclusion also allows accurate prediction temperatures MPB. The structure-property correlations are used predict boundaries yet unsynthesized solid solutions.
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