| Autor: |
Donaldson, Scott, Lawrence, Robert A., Probert, Matt I. J. |
| Rok vydání: |
2024 |
| Předmět: |
|
| Druh dokumentu: |
Working Paper |
| Popis: |
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. |
| Databáze: |
arXiv |
| Externí odkaz: |
|
