Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O
The negative thermal expansion (NTE) mechanism in Cu2O has been characterized via mapping of different Cu2O structural flexibility models onto phonons obtained using ab initio lattice dynamics. Low-frequency acoustic modes that are responsible for the NTE in this material correspond to vibrations of...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal article |
| Language: | English |
| Published: |
American Physical Society
2014
|
| _version_ | 1826261274276659200 |
|---|---|
| author | Rimmer, L Dove, M Winkler, B Wilson, D Refson, K Goodwin, A |
| author_facet | Rimmer, L Dove, M Winkler, B Wilson, D Refson, K Goodwin, A |
| author_sort | Rimmer, L |
| collection | OXFORD |
| description | The negative thermal expansion (NTE) mechanism in Cu2O has been characterized via mapping of different Cu2O structural flexibility models onto phonons obtained using ab initio lattice dynamics. Low-frequency acoustic modes that are responsible for the NTE in this material correspond to vibrations of rigid O-Cu-O rods. There is also some small contribution from higher-frequency optic modes that correspond to rotations of rigid and near-rigid OCu4 tetrahedra as well as of near-rigid O-Cu-O rods. The primary NTE mode also drives a ferroelastic phase transition at high pressure; our calculations predict this to be an orthorhombic structure with space group Pnnn. © 2014 American Physical Society. |
| first_indexed | 2024-03-06T19:18:52Z |
| format | Journal article |
| id | oxford-uuid:195d4cb2-4011-4993-8921-2f31dc405678 |
| institution | University of Oxford |
| language | English |
| last_indexed | 2024-03-06T19:18:52Z |
| publishDate | 2014 |
| publisher | American Physical Society |
| record_format | dspace |
| spelling | oxford-uuid:195d4cb2-4011-4993-8921-2f31dc4056782022-03-26T10:48:37ZFramework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2OJournal articlehttp://purl.org/coar/resource_type/c_dcae04bcuuid:195d4cb2-4011-4993-8921-2f31dc405678EnglishSymplectic Elements at OxfordAmerican Physical Society2014Rimmer, LDove, MWinkler, BWilson, DRefson, KGoodwin, AThe negative thermal expansion (NTE) mechanism in Cu2O has been characterized via mapping of different Cu2O structural flexibility models onto phonons obtained using ab initio lattice dynamics. Low-frequency acoustic modes that are responsible for the NTE in this material correspond to vibrations of rigid O-Cu-O rods. There is also some small contribution from higher-frequency optic modes that correspond to rotations of rigid and near-rigid OCu4 tetrahedra as well as of near-rigid O-Cu-O rods. The primary NTE mode also drives a ferroelastic phase transition at high pressure; our calculations predict this to be an orthorhombic structure with space group Pnnn. © 2014 American Physical Society. |
| spellingShingle | Rimmer, L Dove, M Winkler, B Wilson, D Refson, K Goodwin, A Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title | Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title_full | Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title_fullStr | Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title_full_unstemmed | Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title_short | Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O |
| title_sort | framework flexibility and the negative thermal expansion mechanism of copper i oxide cu2o |
| work_keys_str_mv | AT rimmerl frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o AT dovem frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o AT winklerb frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o AT wilsond frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o AT refsonk frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o AT goodwina frameworkflexibilityandthenegativethermalexpansionmechanismofcopperioxidecu2o |