Competing nucleation pathways in nanocrystal ...
Document type :
Article dans une revue scientifique: Article original
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Title :
Competing nucleation pathways in nanocrystal formation
Author(s) :
Salazar, Carlos [Auteur]
460|||Centre d'élaboration de matériaux et d'études structurales [CEMES] (VALID)
1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
Ammothum Kandy, Akshay Krishna [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Furstoss, Jean [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Unité Matériaux et Transformations - UMR 8207 [UMET]
Gromoff, Quentin [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Goniakowski, Jacek [Auteur]
Institut des Nanosciences de Paris [INSP]
Oxydes en basses dimensions [INSP-E9]
Lam, Julien [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Unité Matériaux et Transformations - UMR 8207 [UMET]
460|||Centre d'élaboration de matériaux et d'études structurales [CEMES] (VALID)
1002334|||Unité Matériaux et Transformations - UMR 8207 [UMET] (VALID)
Ammothum Kandy, Akshay Krishna [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Furstoss, Jean [Auteur]

Unité Matériaux et Transformations (UMET) - UMR 8207
Unité Matériaux et Transformations - UMR 8207 [UMET]
Gromoff, Quentin [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Goniakowski, Jacek [Auteur]
Institut des Nanosciences de Paris [INSP]
Oxydes en basses dimensions [INSP-E9]
Lam, Julien [Auteur]
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Unité Matériaux et Transformations - UMR 8207 [UMET]
Journal title :
Npj Computational Materials
Volume number :
10
Publisher :
Springer Nature
Publication date :
2024-07-08
ISSN :
2057-3960
HAL domain(s) :
Physique [physics]
English abstract : [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 ...
Show more >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.Show less >
Show more >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.Show less >
Language :
Anglais
Peer reviewed article :
Oui
Audience :
Internationale
Popular science :
Non
ANR Project :
Administrative institution(s) :
Université de Lille
CNRS
INRAE
ENSCL
CNRS
INRAE
ENSCL
Collections :
Submission date :
2024-10-11T12:50:56Z
2024-10-16T08:05:25Z
2024-10-16T08:05:25Z
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