title: The missing boundary in the phase diagram of PbZr(1-x)TixO₃.
abstract: PbZr(1-x)Ti(x)O3 (PZT) is one of the most important and widely used piezoelectric materials. The study of its local and average structures is of fundamental importance in understanding the origin of its high-performance piezoelectricity. Pair distribution function analysis and Rietveld refinement have been carried out to study both the short- and long-range order in the Zr-rich rhombohedral region of the PZT phase diagram. The nature of the monoclinic phase across the Zr-rich and morphotropic phase boundary area of PZT is clarified. Evidence is found that long-range average rhombohedral and both long- and short-range monoclinic regions coexist at all compositions. In addition, a boundary between a monoclinic (M(A)) structure and another monoclinic (M(B)) structure has been found. The general advantage of a particular monoclinic distortion (M(A)) for high piezoactivity is discussed from a spatial structural model of susceptibility to stress and electric field, which is applicable across the wide field of perovskite materials science.
authors.affiliation: 1] Department of Chemistry and 4D LABS, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia, Canada V5A 1S6 [2] Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education &International Centre for Dielectric Research, Jiaotong University, Xi'an 710049, China.
authors.forename: N
authors.initials: N
authors.lastname: Zhang
authors.affiliation: Department of Physics, Chiba University, 1-33 Yayoi-cho, Inage-ku, Chiba City 263-8522, Japan.
authors.forename: H
authors.initials: H
authors.lastname: Yokota
authors.affiliation: 1] Department of Physics, University of Oxford, Parks Road, Oxford OX1 3PU, UK [2] Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK.
authors.forename: A M
authors.initials: AM
authors.lastname: Glazer
authors.affiliation: Department of Chemistry and 4D LABS, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia, Canada V5A 1S6.
authors.forename: Z
authors.initials: Z
authors.lastname: Ren
authors.affiliation: ISIS Facility, Rutherford Appleton Laboratory, Chilton, Didcot OX11 0QX, UK.
authors.forename: D A
authors.initials: DA
authors.lastname: Keen
authors.affiliation: Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK.
authors.forename: D S
authors.initials: DS
authors.lastname: Keeble
authors.affiliation: Department of Physics, University of Warwick, Gibbet Hill Road, Coventry CV4 7AL, UK.
authors.forename: P A
authors.initials: PA
authors.lastname: Thomas
authors.affiliation: 1] Department of Chemistry and 4D LABS, Simon Fraser University, 8888 University Drive, Burnaby, British Columbia, Canada V5A 1S6 [2] Electronic Materials Research Laboratory, Key Laboratory of the Ministry of Education &International Centre for Dielectric Research, Jiaotong University, Xi'an 710049, China.
authors.forename: Z-G
authors.initials: ZG
authors.lastname: Ye