Environmental stability of crystals: a greedy screening
File(s)Preprint.pdf (941.94 KB)
Accepted version
Author(s)
Twyman, Nicholas M
Walsh, Aron
Buonassisi, Tonio
Type
Journal Article
Abstract
Discovering materials that are environmentally stable and also exhibit the necessary collection of properties required for a particular application is a perennial challenge in materials science. Herein, we present an algorithm to rapidly screen materials for their thermodynamic stability in a given environment, using a greedy approach. The performance was tested against the standard energy above the hull stability metric for inert conditions. Using data of 126 320 crystals, the greedy algorithm was shown to estimate the driving force for decomposition with a mean absolute error of 39.5 meV/atom, giving it sufficient resolution to identify stable materials. To demonstrate the utility outside of a vacuum, the in-oxygen stability of 39 654 materials was tested. The enthalpy of oxidation was found to be largely exothermic. Further analysis showed that 1438 of these materials fall into the range required for self-passivation based on the Pilling–Bedworth ratio.
Date Issued
2022-03-22
Date Acceptance
2022-03-01
Citation
Chemistry of Materials, 2022, 34 (6), pp.2545-2552
ISSN
0897-4756
Publisher
American Chemical Society (ACS)
Start Page
2545
End Page
2552
Journal / Book Title
Chemistry of Materials
Volume
34
Issue
6
Copyright Statement
© 2022 American Chemical Society. This document is the Accepted Manuscript version of a Published Work that appeared in final form in Chem. Mater., after peer review and technical editing by the publisher. To access the final edited and published work see https://doi.org/10.1021/acs.chemmater.1c02644
Identifier
https://pubs.acs.org/doi/10.1021/acs.chemmater.1c02644
Subjects
Materials
03 Chemical Sciences
09 Engineering
Publication Status
Published
Article Number
acs.chemmater.1c02644
Date Publish Online
2022-03-02