Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
Joseph R. Nelson,
Richard J. Needs,
Chris J. Pickard
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 firstprinciples calculations, through simple, effic… Show more
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