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

Joseph R. Nelson, Richard J. Needs, and Chris J. Pickard
Phys. Rev. Materials 5, 123801 – Published 6 December 2021
PDFHTMLExport Citation

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 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-fulfilling titanium and aluminium carbonate: Ti(CO3)2 and Al2(CO3)3, neither of which has to our knowledge been synthesized before. These materials could potentially act as carbon sequestering compounds. Our searches discover several additional stable and metastable ternary compounds supported by the Ti-C-O and Al-C-O systems.

  • Figure
  • Figure
  • Figure
  • Figure
  • Figure
  • Received 21 May 2021
  • Accepted 12 November 2021

DOI:https://doi.org/10.1103/PhysRevMaterials.5.123801

©2021 American Physical Society

Physics Subject Headings (PhySH)

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

Joseph R. Nelson1,2,*, Richard J. Needs3, and Chris J. Pickard1,2

  • 1Department of Materials Science and Metallurgy, University of Cambridge, 27 Charles Babbage Road, Cambridge CB3 0FS, United Kingdom
  • 2Advanced Institute for Materials Research, Tohoku University, 2-1-1 Katahira, Aoba, Sendai, 980-8577, Japan
  • 3Theory of Condensed Matter Group, Cavendish Laboratory, J. J. Thomson Avenue, Cambridge CB3 0HE, United Kingdom

  • *jn336@cam.ac.uk

Article Text (Subscription Required)

Click to Expand

Supplemental Material (Subscription Required)

Click to Expand

References (Subscription Required)

Click to Expand
Issue

Vol. 5, Iss. 12 — December 2021

Reuse & Permissions
Access Options
Author publication services for translation and copyediting assistance advertisement

Authorization Required


×
×

Images

×

Sign up to receive regular email alerts from Physical Review Materials

Log In

Cancel
×

Search


Article Lookup

Paste a citation or DOI

Enter a citation
×