Direct interpretation of the X-ray and neutron three-dimensional difference pair distribution functions (3D-DPDFs) of yttria-stabilized zirconia

被引：11

作者：

Schmidt, Ella Mara ^{[1
,2
,3
]}

Neder, Reinhard B. ^{[4
]}

Martin, James D. ^{[5
]}

Minelli, Arianna ^{[3
]}

Lemee, Marie-Helene ^{[6
]}

Goodwin, Andrew L. ^{[3
]}

机构：

[1] Univ Bremen, Fac Geosci, MARUM, Bremen, Germany

[2] Univ Bremen, MAPEXa, Bremen, Germany

[3] Univ Oxford, Lnorgan Chem Lab, Oxford, England

[4] Friedrich Alexander Univ, Inst Condensed Matter Phys, Erlangen, Germany

[5] North Carolina State Univ, Dept Chem, Rayleigh, NC USA

[6] Inst Laue Langevin, Grenoble, France

来源：

ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE CRYSTAL ENGINEERING AND MATERIALS | 2023年 / 79卷 / Pt 2期

基金：

欧洲研究理事会;

关键词：

diffuse scattering; cubic zirconia; three-dimensional difference pair distribution; function (3D-Delta PDF); DIFFUSE-SCATTERING; DISORDERED STRUCTURE; OXYGEN DIFFUSION; DEFECT STRUCTURE; DATA REDUCTION; SIMULATION; CRYSTAL; DIFFRACTION; EXAFS; Y2O3;

D O I：

10.1107/S205252062300121X

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Three-dimensional difference pair distribution functions (3D-Delta PDFs) from X-ray and neutron diffraction experiments are reported for yttria-stabilized zirconia (Zr0.82Y0.18O1.91). A quantitative analysis of the signatures in the threedimensional difference pair distribution functions is used to establish that oxygen ions neighbouring a vacancy shift by 0.525 (5) angstrom along h1, 0, 0i towards the vacancy while metal ions neighbouring a vacancy shift by 0.465 (2) angstrom along h1, 1, 1i away from the vacancy. The neutron 3D-Delta PDF shows a tendency for vacancies to cluster along < 1/ 2, 1 /2, 1/ 2 >, which results in sixfold coordinated metal ions.

引用

页码：138 / 147

页数：10

共 51 条

[1]

Agilent, 2014, CrysAlis PRO

[2] THE DEFECT STRUCTURE OF YTTRIA-STABILIZED ZIRCONIA, STUDIED BY QUASI-ELASTIC DIFFUSE NEUTRON-SCATTERING [J].