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.
Bibliographical noteFunding 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.
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All Science Journal Classification (ASJC) codes
- Chemical Engineering(all)
- Materials Chemistry