The Library
The origin of uniaxial negative thermal expansion in layered perovskites
Tools
Ablitt, Chris, Craddock, Sarah, Senn, Mark S., Mostofi, Arash A. and Bristowe, Nicholas C. (2017) The origin of uniaxial negative thermal expansion in layered perovskites. npj Computational Materials, 3 (1). 44. doi:10.1038/s41524-017-0040-0 ISSN 2057-3960.
|
PDF
WRAP-origin-uniaxial-negative-thermal-expansion-Senn-2017.pdf - Published Version - Requires a PDF viewer. Available under License Creative Commons Attribution 4.0. Download (1614Kb) | Preview |
Official URL: http://dx.doi.org/10.1038/s41524-017-0040-0
Abstract
Why is it that ABO3 perovskites generally do not exhibit negative thermal expansion (NTE) over a wide temperature range, whereas layered perovskites of the same chemical family often do? It is generally accepted that there are two key ingredients that determine the extent of NTE: the presence of soft phonon modes that drive contraction (have negative Grüneisen parameters); and anisotropic elastic compliance that predisposes the material to the deformations required for NTE along a specific axis. This difference in thermal expansion properties is surprising since both ABO3 and layered perovskites often possess these ingredients in equal measure in their high-symmetry phases. Using first principles calculations and symmetry analysis, we show that in layered perovskites there is a significant enhancement of elastic anisotropy due to symmetry breaking that results from the combined effect of layering and condensed rotations of oxygen octahedra. This feature, unique to layered perovskites of certain symmetry, is what allows uniaxial NTE to persist over a large temperature range. This fundamental insight means that symmetry and the elastic tensor can be used as descriptors in high-throughput screening and to direct materials design.
Item Type: | Journal Article | |||||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Subjects: | T Technology > TA Engineering (General). Civil engineering (General) | |||||||||||||||||||||
Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry | |||||||||||||||||||||
Library of Congress Subject Headings (LCSH): | Perovskite -- Thermal properties -- Mathematical models | |||||||||||||||||||||
Journal or Publication Title: | npj Computational Materials | |||||||||||||||||||||
Publisher: | Nature Publishing Group | |||||||||||||||||||||
ISSN: | 2057-3960 | |||||||||||||||||||||
Official Date: | 2017 | |||||||||||||||||||||
Dates: |
|
|||||||||||||||||||||
Volume: | 3 | |||||||||||||||||||||
Number: | 1 | |||||||||||||||||||||
Article Number: | 44 | |||||||||||||||||||||
DOI: | 10.1038/s41524-017-0040-0 | |||||||||||||||||||||
Status: | Peer Reviewed | |||||||||||||||||||||
Publication Status: | Published | |||||||||||||||||||||
Access rights to Published version: | Open Access (Creative Commons) | |||||||||||||||||||||
Date of first compliant deposit: | 17 October 2017 | |||||||||||||||||||||
Date of first compliant Open Access: | 18 October 2017 | |||||||||||||||||||||
Funder: | Great Britain. Royal Commission for the Exhibition of 1851, Imperial College, London, Royal Society (Great Britain), University of Oxford. John Fell Fund, Engineering and Physical Sciences Research Council (EPSRC), Thomas Young Centre (TYC) | |||||||||||||||||||||
Grant number: | DPD09750 (University of Oxford. John Fell Fund), EP/L015579/1, EP/P020194/1 (EPSRC), TYC-101 (TYC) | |||||||||||||||||||||
RIOXX Funder/Project Grant: |
|
Request changes or add full text files to a record
Repository staff actions (login required)
View Item |
Downloads
Downloads per month over past year