Zongo, Karim, Sun, Hao, Ouellet-Plamondon, Claudiane et Béland, Laurent Karim.
2024.
« A unified moment tensor potential for silicon, oxygen, and silica ».
npj Computational Materials, vol. 10, nº 1.
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Résumé
Si and its oxides have been extensively explored in theoretical research due to their technological importance. Simultaneously describing interatomic interactions within both Si and SiO2 without the use of ab initio methods is considered challenging, given the charge transfers involved. Herein, this challenge is overcome by developing a unified machine learning interatomic potentials describing the Si/SiO2/O system, based on themoment tensor potential (MTP) framework. ThisMTPis trained using a comprehensive database generated using density functional theory simulations, encompassing diverse crystal structures, point defects, extended defects, and disordered structure. Extensive testing of the MTP is performed, indicating it can describe static and dynamic features of very diverse Si, O, and SiO2 atomic structures with a degree of fidelity approaching that of DFT.
| Type de document: | Article publié dans une revue, révisé par les pairs |
|---|---|
| Professeur: | Professeur Ouellet-Plamondon, Claudiane |
| Affiliation: | Génie de la construction |
| Date de dépôt: | 18 oct. 2024 20:15 |
| Dernière modification: | 28 oct. 2024 15:57 |
| URI: | https://espace2.etsmtl.ca/id/eprint/29687 |
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