Published July 26, 2022
| Version v1.0
Dataset
Open
First-principles investigation of phase stability in substoichiometric zirconium carbide under high pressure
Authors/Creators
- 1. Department of Chemistry, University of Massachusetts Amherst
Description
This is a data set that supports a first-principles investigation into the phase stability of zirconium carbide under high pressure. High throughput density function theory data is used to train a cluster expansion. The trained model is used to sample the phase space of the substoichiometric ZrC system into high pressures. This sampling sheds insight on how pressure affects the stability and partial vacancy ordering in the ZrC system.
Files
ce_opt_meta_p000.json
Files
(150.4 MB)
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Additional details
References
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- Angqvist, M.; Mu ̃noz, W. A.; Rahm, J. M.; Fransson, E.; Durniak, C.; Rozyczko, P.; Rod, T. H.; Erhart, P. "ICET – A Python Library for Constructing and Sam- pling Alloy Cluster Expansions." Adv. Theory Simul. 2019, 2, 1900015.
- Clark, S. J.; Segall, M. D.; Pickard, C. J.; Hasnip, P. J.; Probert, M. I. J.; Refson, K.; Payne, M. C. "First principles methods using CASTEP." Z. Kristallogr. - Cryst. Mater. 2005, 220, 567–570.