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Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary

A. M. George·Jorge Iniguez·L. Bellaiche
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Abstract

The effects of atomic short-range order on the properties of Pb(Zr_{1-x}Ti_x)O_3 alloy in its morphotropic phase boundary (MPB) are predicted by combining first-principles-based methods and annealing techniques. Clustering is found to lead to a compositional expansion of this boundary, while the association of unlike atoms yields a contraction of this region. Atomic short-range order can thus drastically affect properties of perovskite alloys in their MPB, by inducing phase transitions. Microscopic mechanisms responsible for these effects are revealed and discussed.

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A. M. George, Jorge Iniguez, L. Bellaiche. 2003-09-17. Effects of atomic short-range order on the properties of perovskite alloys in their morphotropic phase boundary. https://doi.org/10.1103/physrevlett.91.045504

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