Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
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Abstract
Computational searches for new materials are naturally turning from binary
systems, to ternary and other multicomponent systems, and beyond. Here, we
select the industrially-relevant metals titanium and aluminium and report the
results of an extensive structure prediction study on the ternary
titanium-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-O
compounds using first-principles calculations, through simple, efficient and
highly parallel random structure searching in conjunction with techniques based
on complex network theory. These phase stabilities emerge naturally from our
`data agnostic' approach, in which we map stable compounds without recourse to
structural databases or other prior knowledge. A surprising find is the
predicted ambient pressure stability of octet-rule-fulfiling titanium and
aluminium carbonate: Ti(CO3)
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2475-9953
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Tohoku University (Unknown)
Engineering and Physical Sciences Research Council (EP/J017639/1)