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 crystal structure prediction algorithm has been performed using the swarm-intelligence-based CALYPSO method combined with density functional theory. The  P 4/ mmm  phase and  R- 3 c  phase are found for potential superhard OsN 4 , energetically much superior to the previously proposed  Pbca -type structure. It is confirmed that the stable ground-state structure of OsN 4  is the  P 4/ mmm  phase. More importantly, the phase transformation is firstly found from the  P 4/ mmm  phase to the  R- 3 c  phase at nearly 65.3 GPa. And the two phases of the OsN 4  not only have the high bulk and shear modulus but also the low Poisson’s ratio. This suggests that the OsN 4  compound has the potential to be a low-compression material. According to a detailed analysis of the density of states and electronic local functions, it is revealed that the covalent bonding of Os–N and N–N are responsible for their structural stability and high hardness.

New stable structures of OsN 4 predicted using first-principles calculations