Environmental Stability of Crystals: A Greedy Screening

Nicholas M. Twyman, Aron Walsh, Tonio Buonassisi

Research output: Contribution to journalArticlepeer-review

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.

Original languageEnglish
Pages (from-to)2545-2552
Number of pages8
JournalChemistry of Materials
Volume34
Issue number6
DOIs
Publication statusPublished - 2022 Mar 22

Bibliographical note

Funding Information:
We thank Daniel W. Davies for advice on materials screening. We are grateful to the U.K. Materials and Molecular Modelling Hub for computational resources, which is partially funded by EPSRC (EP/P020194/1 and EP/T022213/1). Thanks must also go to the two initiatives that stimulated this collaboration: the National Research Foundation (NRF) Singapore through the Singapore Massachusetts Institute of Technology (MIT) Alliance for Research and Technology’s Low Energy Electronic Systems research program as well as the Imperial-MIT student exchange program.

Publisher Copyright:
© 2022 American Chemical Society. All rights reserved.

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Chemical Engineering(all)
  • Materials Chemistry

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