English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

The hydration and ammonization of ZrW2O8 is known to lead to positive andnegative thermal expansion behaviour respectively. We report ab-initiocalculations to understand this anomalous behaviour. We identify the cruciallow energy phonon modes involving translations, rotations and distortions ofWO4 and ZrO6 polyhedra, which lead to NTE in ZrW2O8 in pure and ammoniatedforms; however, the rotation and distortion motions get inhibited on hydrationand lead to positive thermal expansion. We demonstrate that the thermalexpansion coefficient could be tailored by engineering the phonon dynamics of amaterial.

Effect of Hydration and Ammonization on the Thermal Expansion Behaviour of ZrW2O8: Ab-initio Lattice Dynamical Perspective