Titre :

Critical comparison of general-purpose collective variables for crystal nucleation

Auteur(s) :

Lam, Julien [Auteur]
Unité Matériaux et Transformations (UMET) - UMR 8207
Centre d'élaboration de matériaux et d'études structurales [CEMES]
Pietrucci, Fabio [Auteur]

Titre de la revue :

Physical Review E

Nom court de la revue :

Phys. Rev. E

Numéro :

107

Pagination :

L012601

Éditeur :

American Physical Society (APS)

Date de publication :

2023-01-24

ISSN :

2470-0053

Discipline(s) HAL :

Physique [physics]/Matière Condensée [cond-mat]/Science des matériaux [cond-mat.mtrl-sci]
Planète et Univers [physics]/Sciences de la Terre

Résumé en anglais : [en]

The nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order parameters able to track the process, from ...
Lire la suite >The nucleation of crystals is a prominent phenomenon in science and technology that still lacks a full atomic-scale understanding. Much work has been devoted to identifying order parameters able to track the process, from the inception of early nuclei to their maturing to critical size until growth of an extended crystal. We critically assess and compare two powerful distance-based collective variables, an effective entropy derived from liquid state theory and the path variable based on permutation invariant vectors using the Kob-Andersen binary mixture and a combination of enhanced-sampling techniques. Our findings reveal a comparable ability to drive nucleation when a bias potential is applied, and comparable free-energy barriers and structural features. Yet, we also found an imperfect correlation with the committor probability on the barrier top which was bypassed by changing the order parameter definition.Lire moins >

Langue :

Anglais

Comité de lecture :

Oui

Audience :

Internationale

Vulgarisation :

Non

Établissement(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Équipe(s) de recherche :

Plasticité

Date de dépôt :

2023-12-21T07:46:53Z
2023-12-22T14:02:27Z