Structural dynamics of Schottky and Frenkel defects in ThO<sub>2</sub>: a density-functional theory study-Reference-Cited by-同舟云学术

Structural dynamics of Schottky and Frenkel defects in ThO₂: a density-functional theory study

Published:2022 Issue:4 Volume:10 Page:1861-1875
ISSN:2050-7488
Container-title:Journal of Materials Chemistry A
language:en
Short-container-title:J. Mater. Chem. A

Author:

Moxon Samuel¹^ORCID,Skelton Jonathan²^ORCID,Tse Joshua S.¹^ORCID,Flitcroft Joseph¹²,Togo A.³,Cooke David J.¹,Lora da Silva E.⁴,Harker Robert M.⁵,Storr Mark T.⁵,Parker Stephen C.⁶^ORCID,Molinari Marco¹^ORCID

Affiliation:

1. Department of Chemical Sciences, University of Huddersfield, Queensgate, Huddersfield, HD1 3DH, UK

2. Department of Chemistry, University of Manchester, Manchester M13 9PL, UK

3. National Institute for Materials Science (NIMS), 1-2-1 Sengen, Tsukuba, Ibaraki 305-0047, Japan

4. IFIMUP, Department of Physics and Astronomy, Faculty of Science, University of Porto, 4169-007, Porto, Portugal

5. AWE Aldermaston, Reading, RG7 4PR, UK

6. Department of Chemistry, University of Bath, Claverton Down, Bath, BA2 7AY, UK

Abstract

First-principles modelling is used to study the intrinsic Schottky and Frenkel defects in ThO2 and their impact on the structural dynamics and thermal transport.

Funder

Fundação para a Ciência e a Tecnologia

UK Research and Innovation

Partnership for Advanced Computing in Europe AISBL

Engineering and Physical Sciences Research Council

Publisher

Royal Society of Chemistry (RSC)

Subject

General Materials Science,Renewable Energy, Sustainability and the Environment,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2022/TA/D1TA10072F

Reference88 articles.