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 Tools annual

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 monthly

Global: Zendy Plus monthly

Presents the access of premium content as premium feature

Premium Content

Global: Zendy Plus annual

Global: Zendy Free Plan

We report a classical interatomic force field for TiO$_2$, which has beenparameterized using density functional theory forces, energies, and stresses inthe rutile crystal structure. The reliability of this new classical potentialis tested by evaluating the structural properties, equation of state, phononproperties, thermal expansion, and some thermodynamic quantities such asentropy, free energy, and specific heat under constant volume. The goodagreement of our results with {\em ab initio} calculations and withexperimental data, indicates that our force-field describes the atomicinteractions of TiO$_2$ in the rutile structure very well. The force field canalso describe the structures of the brookite and anatase crystals with goodaccuracy.

A polarizable interatomic force field for TiO$_2$ parameterized using density functional theory