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Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculations

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Abstract

We investigate the detailed lattice dynamics of copper halides, CuX (X = Cl, Br, and I), using neutron inelastic scattering measurements and ab initio calculations aimed at a comparative study of their thermal expansion behavior. We identify the low energy phonons which soften with pressure and are responsible for negative thermal expansion. The eigenvector analysis of these modes suggests that softening of the transverse-acoustic modes would lead to NTE in these compounds. The calculations are in very good agreement with our measurements of phonon spectra and thermal expansion behavior as reported in the literature. Our calculations at high pressure further reveal that a large difference in negative thermal expansion behavior in these compounds is associated with the difference in the unit cell volume.

Graphical abstract: Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculations

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Publication details

The article was received on 09 Mar 2017, accepted on 18 Apr 2017 and first published on 18 Apr 2017


Article type: Paper
DOI: 10.1039/C7CP01517H
Citation: Phys. Chem. Chem. Phys., 2017, Advance Article
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    Investigating anomalous thermal expansion of copper halides by inelastic neutron scattering and ab initio phonon calculations

    A. M. Gopakumar, M. K. Gupta, R. Mittal, S. Rols and S. L. Chaplot, Phys. Chem. Chem. Phys., 2017, Advance Article , DOI: 10.1039/C7CP01517H

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