Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study

Pjotrs A. Žguns; Andrei V. Ruban; Natalia V. Skorodumova

doi:10.1016/j.scriptamat.2018.08.034

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce_1-xGd_xO_2-x/2: A theoretical study

Pjotrs A. Žguns^*
, Andrei V. Ruban
, Natalia V. Skorodumova

^*Corresponding author for this work

Uppsala University
KTH Royal Institute of Technology
Materials Center Leoben Forschung GmbH

Research output: Contribution to journal › Article › peer-review

7 Citations (Scopus)

Abstract

We study the behaviour of the lattice parameter and elastic moduli of Ce_1-xGd_xO_2-x/2 for the random (fluorite-like) and C-type ordered oxygen-vacancy configurations [Žguns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce_1-xGd_xO_2-x/2.

Original language	English
Pages (from-to)	126-130
Number of pages	5
Journal	Scripta Materialia
Volume	158
DOIs	https://doi.org/10.1016/j.scriptamat.2018.08.034
Publication status	Published - 1 Jan 2019
Externally published	Yes

Keywords

DFT
Elastic moduli
Gd-doped ceria
Ordering
Structure-property relation

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10.1016/j.scriptamat.2018.08.034

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title = "Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2: A theoretical study",

abstract = "We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluorite-like) and C-type ordered oxygen-vacancy configurations [{\v Z}guns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce1-xGdxO2-x/2.",

keywords = "DFT, Elastic moduli, Gd-doped ceria, Ordering, Structure-property relation",

author = "{\v Z}guns, \{Pjotrs A.\} and Ruban, \{Andrei V.\} and Skorodumova, \{Natalia V.\}",

note = "Publisher Copyright: {\textcopyright} 2018 Acta Materialia Inc.",

year = "2019",

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doi = "10.1016/j.scriptamat.2018.08.034",

language = "English",

volume = "158",

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journal = "Scripta Materialia",

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TY - JOUR

T1 - Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce1-xGdxO2-x/2

T2 - A theoretical study

AU - Žguns, Pjotrs A.

AU - Ruban, Andrei V.

AU - Skorodumova, Natalia V.

PY - 2019/1/1

Y1 - 2019/1/1

N2 - We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluorite-like) and C-type ordered oxygen-vacancy configurations [Žguns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce1-xGdxO2-x/2.

AB - We study the behaviour of the lattice parameter and elastic moduli of Ce1-xGdxO2-x/2 for the random (fluorite-like) and C-type ordered oxygen-vacancy configurations [Žguns et al., PCCP 20 (2018) 11805-11818]. For the fluorite phase, elastic moduli decrease linearly with Gd concentration. For the C-type phase, the bulk, shear and Young moduli are found to be systematically larger and the lattice parameter smaller than those for disordered fluorite phase. Essentially the linear behaviour of the bulk modulus and lattice parameter depending on the degree of the C-type order is found. Our findings explain the experimentally observed elastic moduli of Ce1-xGdxO2-x/2.

KW - DFT

KW - Elastic moduli

KW - Gd-doped ceria

KW - Ordering

KW - Structure-property relation

UR - https://www.scopus.com/pages/publications/85052894758

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DO - 10.1016/j.scriptamat.2018.08.034

M3 - Article

AN - SCOPUS:85052894758

SN - 1359-6462

VL - 158

SP - 126

EP - 130

JO - Scripta Materialia

JF - Scripta Materialia

ER -

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce_1-xGd_xO_2-x/2: A theoretical study

Abstract

Keywords

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