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Title: A computational study of yttria-stabilized zirconia: II. Cation diffusion

Journal Article · · Acta Materialia
 [1];  [2];  [3];  [1]
  1. Univ. of Pennsylvania, Philadelphia, PA (United States). Dept. of Materials Science and Engineering
  2. Univ. of Michigan, Ann Arbor, MI (United States). Dept. of Materials Science and Engineering
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States). Dept. of Nuclear Science and Engineering. Dept. of Materials Science and Engineering
+ Show Author Affiliations

Cubic yttria-stabilized zirconia is widely used in industrial electrochemical devices. While its fast oxygen ion diffusion is well understood, why cation diffusion is much slower—its activation energy (~5 eV) is 10 times that of anion diffusion—remains a mystery. Indeed, all previous computational studies predicted more than 5 eV is needed for forming a cation defect, and another 5 eV for moving one. In contrast, our ab initio calculations have correctly predicted the experimentally observed cation diffusivity. We found Schottky pairs are the dominant defects that provide cation vacancies, and their local environments and migrating path are dictated by packing preferences. As a cation exchanges position with a neighboring vacancy, it passes by an empty interstitial site and severely displaces two oxygen neighbors with shortened Zr-O distances. This causes a short-range repulsion against the migrating cation and a long-range disturbance of the surrounding, which explains why cation diffusion is relatively difficult. In comparison, cubic zirconia's migrating oxygen only minimally disturbs neighboring Zr, which explains why it is a fast oxygen conductor.

Research Organization:
Univ. of Pennsylvania, Philadelphia, PA (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
SC0007064
OSTI ID:
1533466
Alternate ID(s):
OSTI ID: 1419995
Journal Information:
Acta Materialia, Vol. 126; ISSN 1359-6454
Publisher:
ElsevierCopyright Statement
Country of Publication:
United States
Language:
English
Citation Metrics:
Cited by: 47 works
Citation information provided by
Web of Science

References (29)

Cation transport in yttria stabilized cubic zirconia: 96Zr tracer diffusion in (ZrxY1–x)O2–x/2 single crystals with 0.15⩽x⩽0.48 journal November 2000
Lattice diffusion kinetics in Y 2 O 3 -stabilized cubic ZrO 2 single crystals: A dislocation loop annealing study journal March 1996
Diffusional Creep and Kinetic Demixing in Yttria-Stabilized Zirconia journal August 1987
Mechanisms of High-Temperature Creep of Fully Stabilized Zirconia Single Crystals as a Function of the Yttria Content journal July 1997
Electrical and hydrogen reduction enhances kinetics in doped zirconia and ceria: I. grain growth study journal November 2016
Grain-boundary structure and microstructure development mechanism in 2–8mol% yttria-stabilized zirconia polycrystals journal April 2008
Theoretical Estimates of Point Defect Energies in Cubic Zirconia journal March 1986
A computer simulation study of the defect structure of calcia-stabilized zirconia journal January 1990
Computer modelling of ion migration in zirconia journal October 2003
Cation Transport in Stabilised Zirconias journal September 2005
Modeling of cation diffusion in oxygen ion conductors using molecular dynamics journal November 2004
Cation diffusion in yttria-zirconia by molecular dynamics journal December 2011
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Generalized Gradient Approximation Made Simple journal October 1996
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Mechanism of the Cubic-to-Tetragonal Phase Transition in Zirconia and Yttria-Stabilized Zirconia by Molecular-Dynamics Simulation journal July 2001
The General Utility Lattice Program ( GULP ) journal May 2003
A climbing image nudged elastic band method for finding saddle points and minimum energy paths journal December 2000
X-ray-absorption studies of zirconia polymorphs. I. Characteristic local structures journal October 1993
X-ray-absorption studies of zirconia polymorphs. II. Effect of Y 2 O 3 dopant on ZrO 2 structure journal October 1993
X-ray-absorption studies of zirconia polymorphs. III. Static distortion and thermal distortion journal October 1993
A grid-based Bader analysis algorithm without lattice bias journal January 2009
Cation self-diffusion of [sup 44]Ca, [sup 88]Y, and [sup 96]Zr in single-crystalline calcia- and yttria-doped zirconia journal January 2003
Kinetic demixing of ceramics in an electrical field journal November 1994
Anionic and Cationic Diffusion in Ionic Conducting Oxides journal April 2005
Native point defects in yttria and relevance to its use as a high-dielectric-constant gate oxide material: First-principles study journal March 2006
First-principles study of native point defects in hafnia and zirconia journal March 2007
Electronic Transport in 8 Mole Percent Y[sub 2]O[sub 3]-ZrO[sub 2] journal January 1989
Evidence of interaction between oxygen ions from conductivity relaxation and quasielastic light scattering data of yttria-stabilized zirconia journal January 1998

Cited By (4)

A review on recent status and challenges of yttria stabilized zirconia modification to lowering the temperature of solid oxide fuel cells operation
  • Zakaria, Zulfirdaus; Abu Hassan, Saiful Hasmady; Shaari, Norazuwana
  • International Journal of Energy Research, Vol. 44, Issue 2 https://doi.org/10.1002/er.4944
journal October 2019
Particle atomic layer deposition of alumina for sintering yttria‐stabilized cubic zirconia journal October 2018
DC electrical degradation of YSZ: Voltage‐controlled electrical metallization of a fast ion conducting insulator journal January 2020
Interdiffusion across Electrode-Electrolyte Interface in Solid Oxide Fuel Cell Incorporating the Finite Size Effect of the Ions journal January 2018

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Related Subjects

36 MATERIALS SCIENCE
yttria-stabilized zirconia
atomistic simulations
diffusion
point defects
fast oxygen conductor