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 Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Computational searches for new materials are naturally turning from binarysystems, to ternary and other multicomponent systems, and beyond. Here, weselect the industrially-relevant metals titanium and aluminium and report theresults of an extensive structure prediction study on the ternarytitanium-carbon-oxygen (Ti-C-O) and aluminium-carbon-oxygen (Al-C-O) systems.We map out for the first time the full phase stability of Ti-C-O and Al-C-Ocompounds using first-principles calculations, through simple, efficient andhighly parallel random structure searching in conjunction with techniques basedon complex network theory. These phase stabilities emerge naturally from our`data agnostic' approach, in which we map stable compounds without recourse tostructural databases or other prior knowledge. A surprising find is thepredicted ambient pressure stability of octet-rule-fulfiling titanium andaluminium carbonate: Ti(CO3)$_2$ and Al$_2$(CO3)$_3$, neither of which has toour knowledge been synthesised before. These materials could potentially act ascarbon sequestering compounds. Our searches discover several additional stableand metastable ternary compounds supported by the Ti-C-O and Al-C-O systems.

Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery