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| Main Authors: | , , |
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| Format: | Preprint |
| Published: |
2024
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| Subjects: | |
| Online Access: | https://arxiv.org/abs/2404.14354 |
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Table of Contents:
- Computationally efficient and automated generation of convex hulls is desirable for high throughput materials discovery of thermodynamically stable multi-species crystal structures. A convex hull genetic algorithm is proposed that uses methodology adapted from multi-objective optimisation techniques to optimise the convex hull itself as an object, enabling efficient discovery of convex hulls for N >= 2 species. This method, when tested on a LiSi system utilising pre-trained machine learned potentials, was found to be able to efficiently discover reported structures as well as new potential LiSi candidate structures.