Automated Author Profile

Needs, Richard J.

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

Current S-Index

2.2

Sum of Dataset Indices for all datasets

Average Dataset Index per Dataset

1.1

Average Dataset Index per dataset

Total Datasets

2

Total datasets for this author

Average FAIR Score

88.5%

Average FAIR Score per dataset

Total Citations

0

Total citations to the author's datasets

Total Mentions

0

Total mentions of the author's datasets

S-Index Interpretation

S-Index Over Time

Cumulative Citations Over Time

Cumulative Mentions Over Time

Datasets

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

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.

Authors

  • Nelson, Joseph R. ;
  • Needs, Richard J. ;
  • Pickard, Chris J.
0 Citations0 Mentions88% FAIR1.9 Dataset Index
10.24435/materialscloud:3y-h62021

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

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.

Authors

  • Nelson, Joseph R. ;
  • Needs, Richard J. ;
  • Pickard, Chris J.
0 Citations0 Mentions88% FAIR0.3 Dataset Index
10.24435/materialscloud:tg-ed2021