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

2003/09/17 by A. M. George, Jorge Iniguez, L. Bellaiche
Physics and Astronomy · #cond-mat.mtrl-sci

paper · pdf · doi:10.1103/physrevlett.91.045504

published as Phys. Rev. Lett. 91, 045504 (2003) · 4 pages, with 2 postscript figures embedded. Uses REVTEX4 and graphicx macros

arxiv created 2003/09/17 · arxiv updated 2009/12/01

Abstract

The effects of atomic short-range order on the properties of Pb(Zr_1-xTi_x)O₃ 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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