Title :

Critical comparison of general-purpose collective variables for crystal nucleation

Author(s) :

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

Journal title :

Physical Review E

Abbreviated title :

Phys. Rev. E

Volume number :

107

Pages :

L012601

Publisher :

American Physical Society (APS)

Publication date :

2023-01-24

ISSN :

2470-0053

HAL domain(s) :

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

English abstract : [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 ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Administrative institution(s) :

Université de Lille
CNRS
INRAE
ENSCL

Collections :

• Unité Matériaux et Transformations (UMET) - UMR 8207

Research team(s) :

Plasticité

Submission date :

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