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

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

1 Department of Materials Science and Metallurgy, University of Cambridge

2 Advanced Institute for Materials Research, Tohoku University

3 Theory of Condensed Matter Group, Cavendish Laboratory, University of Cambridge

* Corresponding authors emails: jn336@cam.ac.uk, rn11@cam.ac.uk, cjp20@cam.ac.uk
DOI10.24435/materialscloud:3y-h6 [version v1]

Publication date: Nov 30, 2021

How to cite this record

Joseph R. Nelson, Richard J. Needs, Chris J. Pickard, Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery, Materials Cloud Archive 2021.201 (2021), doi: 10.24435/materialscloud:3y-h6.


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 Ti and Al 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, effcient and highly parallel random structure searching in conjunction with techniques based on complex network theory. This record contains the crystal structures used to generate our ternary convex hulls for these systems. We provide input files for the CASTEP density-functional theory code, crystallographic '.res' files of the relaxed structures, and CASTEP output files showing atomic positions and forces calculated during relaxation.

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File name Size Description
690.6 MiB .zip file of data for the Ti-C-O ternary system
652.8 MiB .zip file of data for the Al-C-O ternary system


Files and data are licensed under the terms of the following license: Creative Commons Attribution 4.0 International.
Metadata, except for email addresses, are licensed under the Creative Commons Attribution Share-Alike 4.0 International license.

External references

Journal reference
J. R. Nelson, R. J. Needs, and C. J. Pickard, Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery, accepted in Phys. Rev. Mat. (2021).


density-functional theory structure prediction ternary systems carbonate minerals

Version history:

2021.201 (version v1) [This version] Nov 30, 2021 DOI10.24435/materialscloud:3y-h6