Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu sub(2) O

The negative thermal expansion (NTE) mechanism in Cu sub(2) O has been characterized via mapping of different Cu sub(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...

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Veröffentlicht in:	Physical review. B, Condensed matter and materials physics Condensed matter and materials physics, 2014-06, Vol.89 (21)
Hauptverfasser:	Rimmer, Leila H N, Dove, Martin T, Winkler, Bjorn, Wilson, Dan J, Refson, Keith, Goodwin, Andrew L
Format:	Artikel
Sprache:	eng
Schlagworte:	Condensed matter Dynamics Flexibility Lattice vibration Lattices LATTICES (CRYSTAL) OXIDES Rods Thermal expansion THERMAL EXPANSION COEFFICIENT Vibration
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description	The negative thermal expansion (NTE) mechanism in Cu sub(2) O has been characterized via mapping of different Cu sub(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 sub(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 Pnnn.
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subjects	Condensed matter Dynamics Flexibility Lattice vibration Lattices LATTICES (CRYSTAL) OXIDES Rods Thermal expansion THERMAL EXPANSION COEFFICIENT Vibration
title	Framework flexibility and the negative thermal expansion mechanism of copper(I) oxide Cu sub(2) O
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