Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide ${\mathrm{Cu}}_{2}\mathrm{O}$

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide ${Cu}_{2} O$

Leila H. N. Rimmer, Martin T. Dove, Björn Winkler, Dan J. Wilson, Keith Refson, and Andrew L. Goodwin

Phys. Rev. B 89, 214115 – Published 26 June 2014

Abstract

The negative thermal expansion (NTE) mechanism in ${Cu}_{2} O$ has been characterized via mapping of different ${Cu}_{2} O$ 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 ${OCu}_{4}$ 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 $P n n n$ .

Received 6 February 2014

DOI:https://doi.org/10.1103/PhysRevB.89.214115

Authors & Affiliations

Leila H. N. Rimmer^1,*, Martin T. Dove^1,2,†, Björn Winkler³, Dan J. Wilson³, Keith Refson⁴, and Andrew L. Goodwin⁵

¹Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, United Kingdom
²School of Physics and Astronomy and Materials Research Institute, Queen Mary University of London, Mile End Road, London E1 4NS, United Kingdom
³Geowissenschaften, Goethe-Universitt, Altenhoeferallee 1, D-60438 Frankfurt a.M., Germany
⁴Science and Technology Facilities Council, Rutherford Appleton Laboratory, Harwell Science and Innovation Campus, Didcot OX11 0QX, United Kingdom
⁵Inorganic Chemistry Laboratory, University of Oxford, South Parks Road, Oxford OX1 3QR, United Kingdom

^*Present address: School of Physics and Astronomy and Materials Research Institute, Queen Mary University of London, Mile End Road, London E1 4NS, U.K. and CrystalMaker Software Limited, Centre for Innovation, and Enterprise, Oxford University Begbroke Science Park, Woodstock Road, Begbroke OX5 1PF, U.K.
^†martin.dove@qmul.ac.uk

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Vol. 89, Iss. 21 — 1 June 2014

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Physical Review B

covering condensed matter and materials physics

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide ${Cu}_{2} O$

Leila H. N. Rimmer, Martin T. Dove, Björn Winkler, Dan J. Wilson, Keith Refson, and Andrew L. Goodwin

Phys. Rev. B 89, 214115 – Published 26 June 2014

Abstract

Authors & Affiliations

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Physical Review B

covering condensed matter and materials physics

Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu2O

Leila H. N. Rimmer, Martin T. Dove, Björn Winkler, Dan J. Wilson, Keith Refson, and Andrew L. Goodwin

Phys. Rev. B 89, 214115 – Published 26 June 2014

Abstract

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Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide ${Cu}_{2} O$