Ab initio calculations of pristine and doped zirconia Σ5 (310)/[001] tilt grain boundaries

Zugang Mao, Susan B. Sinnott, Elizabeth C. Dickey

Research output: Contribution to journalArticle

29 Citations (Scopus)

Abstract

The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/[001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.

Original languageEnglish (US)
Pages (from-to)1594-1600
Number of pages7
JournalJournal of the American Ceramic Society
Volume85
Issue number6
DOIs
StatePublished - Jan 1 2002

Fingerprint

grain boundary
tilt
Zirconia
Grain boundaries
energy
Electron energy loss spectroscopy
Density functional theory
transmission electron microscopy
scanning electron microscopy
spectroscopy
Doping (additives)
calculation
zirconium oxide
Transmission electron microscopy
electron
Scanning electron microscopy

All Science Journal Classification (ASJC) codes

  • Ceramics and Composites
  • Geology
  • Geochemistry and Petrology
  • Materials Chemistry

Cite this

@article{994d9f9bf0014ff096507158ebfd9797,
title = "Ab initio calculations of pristine and doped zirconia Σ5 (310)/[001] tilt grain boundaries",
abstract = "The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/[001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.",
author = "Zugang Mao and Sinnott, {Susan B.} and Dickey, {Elizabeth C.}",
year = "2002",
month = "1",
day = "1",
doi = "10.1111/j.1151-2916.2002.tb00317.x",
language = "English (US)",
volume = "85",
pages = "1594--1600",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "6",

}

Ab initio calculations of pristine and doped zirconia Σ5 (310)/[001] tilt grain boundaries. / Mao, Zugang; Sinnott, Susan B.; Dickey, Elizabeth C.

In: Journal of the American Ceramic Society, Vol. 85, No. 6, 01.01.2002, p. 1594-1600.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Ab initio calculations of pristine and doped zirconia Σ5 (310)/[001] tilt grain boundaries

AU - Mao, Zugang

AU - Sinnott, Susan B.

AU - Dickey, Elizabeth C.

PY - 2002/1/1

Y1 - 2002/1/1

N2 - The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/[001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.

AB - The structure of the cubic-ZrO2 symmetrical tilt Σ5 (310)/[001] grain boundary is examined using density functional theory within the local density and pseudopotential approximations. Several pristine stoichiometric grain-boundary structures are investigated and compared with Z-contrast scanning transmission electron microscopy and electron energy loss spectroscopy results. The lowest-energy grain-boundary structure is found to agree well with the experimental data. When Y3+ is substituted for Zr4+ at various sites in the lowest-energy grain-boundary structure, the calculations indicate that Y3+ segregation to the grain boundary is energetically preferred to bulk doping, in agreement with experimental results.

UR - http://www.scopus.com/inward/record.url?scp=0036608769&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0036608769&partnerID=8YFLogxK

U2 - 10.1111/j.1151-2916.2002.tb00317.x

DO - 10.1111/j.1151-2916.2002.tb00317.x

M3 - Article

VL - 85

SP - 1594

EP - 1600

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

SN - 0002-7820

IS - 6

ER -