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- Title
A computational approach for mapping electrochemical activity of multi-principal element alloys.
- Authors
Yuwono, Jodie A.; Li, Xinyu; Doležal, Tyler D.; Samin, Adib J.; Shi, Javen Qinfeng; Li, Zhipeng; Birbilis, Nick
- Abstract
Multi principal element alloys (MPEAs) comprise an atypical class of metal alloys. MPEAs have been demonstrated to possess several exceptional properties, including, as most relevant to the present study a high corrosion resistance. In the context of MPEA design, the vast number of potential alloying elements and the staggering number of elemental combinations favours a computational alloy design approach. In order to computationally assess the prospective corrosion performance of MPEA, an approach was developed in this study. A density functional theory (DFT) – based Monte Carlo method was used for the development of MPEA 'structure'; with the AlCrTiV alloy used as a model. High-throughput DFT calculations were performed to create training datasets for surface activity/selectivity towards different adsorbate species: O2-, Cl- and H+. Machine-learning (ML) with combined representation was then utilised to predict the adsorption and vacancy energies as descriptors for surface activity/selectivity. The capability of the combined computational methods of MC, DFT and ML, as a virtual electrochemical performance simulator for MPEAs was established and may be useful in exploring other MPEAs.
- Subjects
CLASS A metals; MONTE Carlo method; ALLOYS; DENSITY functional theory; MACHINE learning
- Publication
NPJ Materials Degradation, 2023, Vol 7, Issue 1, p1
- ISSN
2397-2106
- Publication type
Article
- DOI
10.1038/s41529-023-00409-7