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

TL;DR

This study predicts how atomic short-range order influences phase boundaries and properties in Pb(Zr_{1-x}Ti_x)O_3 alloys, revealing that clustering and atom association significantly alter the morphotropic phase boundary.

Contribution

It combines first-principles methods and annealing techniques to show how atomic arrangements affect phase transitions in perovskite alloys.

Findings

Clustering expands the MPB region.

Association of unlike atoms contracts the MPB.

Atomic order induces phase transitions.

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.