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

^*Šī darba korespondējošais autors

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

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

7 Atsauces (Scopus)

Kopsavilkums

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.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	126-130
Lapu skaits	5
Žurnāls	Scripta Materialia
Sējums	158
DOIs	https://doi.org/10.1016/j.scriptamat.2018.08.034
Publikācijas statuss	Publicēts - 1 janv. 2019
Ārēji publicēts	Jā

Piekļuve Dokumentiem

10.1016/j.scriptamat.2018.08.034

Citi faili un saites

Saite uz publikāciju Scopus

Citēt šo

@article{19239cfdc6544ff4a5c2948f446b36cf,

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",

month = jan,

day = "1",

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

language = "English",

volume = "158",

pages = "126--130",

journal = "Scripta Materialia",

issn = "1359-6462",

publisher = "Acta Materialia Inc",

}

Influence of composition and oxygen-vacancy ordering on lattice parameter and elastic moduli of Ce_1-xGd_xO_2-x/2: A theoretical study. / Žguns, Pjotrs A.; Ruban, Andrei V.; Skorodumova, Natalia V.
(gadā): Scripta Materialia, Sēj. 158, 01.01.2019, lpp. 126-130.

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

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

U2 - 10.1016/j.scriptamat.2018.08.034

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 -