Phonon mechanism for the negative thermal expansion of zirconium tungstate, ZrW<sub>2</sub>O<sub>8</sub>
Leila H. N. Rimmer, Keith Refson, Martin T. Dove
Abstract
units and Zr-O bonds at low frequency, with deformation of O-W-O and O-Zr-O bond angles steadily increasing with increasing NTE-phonon frequency. It is asserted that this phenomenon is likely to provide a more accurate explanation for NTE in many complex systems not yet studied.
Topics & Concepts
Negative thermal expansionPhononTungstateAb initioThermal expansionChemistryCrystallographyZirconiumCondensed matter physicsMaterials scienceChemical physicsComputational chemistryPhysicsInorganic chemistryComposite materialOrganic chemistryThermal Expansion and Ionic ConductivityMicrowave Dielectric Ceramics SynthesisFerroelectric and Piezoelectric Materials