Competing nucleation pathways in nanocrystal ...
Type de document :
Article dans une revue scientifique: Article original
URL permanente :
Titre :
Competing nucleation pathways in nanocrystal formation
Auteur(s) :
Salazar, Carlos [Auteur]
1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
460|||Centre d'élaboration de matériaux et d'études structurales [CEMES] (VALID)
Ammothum Kandy, Akshay Krishna [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Furstoss, Jean [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Unité Matériaux et Transformations (UMET) - UMR 8207
Gromoff, Quentin [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Goniakowski, Jacek [Auteur]
Oxydes en basses dimensions [INSP-E9]
Institut des Nanosciences de Paris [INSP]
Lam, Julien [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
460|||Centre d'élaboration de matériaux et d'études structurales [CEMES] (VALID)
Ammothum Kandy, Akshay Krishna [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Furstoss, Jean [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Unité Matériaux et Transformations (UMET) - UMR 8207
Gromoff, Quentin [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Goniakowski, Jacek [Auteur]
Oxydes en basses dimensions [INSP-E9]
Institut des Nanosciences de Paris [INSP]
Lam, Julien [Auteur]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Titre de la revue :
Npj Computational Materials
Numéro :
10
Éditeur :
Springer Nature
Date de publication :
2024-07-08
ISSN :
2057-3960
Discipline(s) HAL :
Physique [physics]
Résumé en anglais : [en]
Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process ...
Lire la suite >Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals. Among them, our study resolves three obstacles: (1) Machine-learning force fields including long-range interactions able to capture the finesse of the underlying atomic interactions, (2) Data-driven characterization of the local ordering in a complex structural landscape associated with several crystal polymorphs and (3) Comparing results from a large range of temperatures using both brute-force and rare-event sampling. Altogether, our simulation strategy has allowed us to study zinc oxide crystallization from nano-droplet melt. Remarkably, our results show that different nucleation pathways compete depending on the investigated degree of supercooling.Lire moins >
Lire la suite >Despite numerous efforts from numerical approaches to complement experimental measurements, several fundamental challenges have still hindered one's ability to truly provide an atomistic picture of the nucleation process in nanocrystals. Among them, our study resolves three obstacles: (1) Machine-learning force fields including long-range interactions able to capture the finesse of the underlying atomic interactions, (2) Data-driven characterization of the local ordering in a complex structural landscape associated with several crystal polymorphs and (3) Comparing results from a large range of temperatures using both brute-force and rare-event sampling. Altogether, our simulation strategy has allowed us to study zinc oxide crystallization from nano-droplet melt. Remarkably, our results show that different nucleation pathways compete depending on the investigated degree of supercooling.Lire moins >
Langue :
Anglais
Comité de lecture :
Oui
Audience :
Internationale
Vulgarisation :
Non
Projet ANR :
Établissement(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Date de dépôt :
2024-10-11T12:50:56Z
2024-10-16T08:05:25Z
2024-10-16T08:05:25Z
Fichiers
- s41524-024-01371-x.pdf
- Version éditeur
- Accès libre
- Accéder au document