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research article

Enhancing Entropy and Enthalpy Fluctuations to Drive Crystallization in Atomistic Simulations

Piaggi, Pablo M.
•
Valsson, Omar
•
Parrinello, Michele
2017
Physical Review Letters

Crystallization is a process of great practical relevance in which rare but crucial fluctuations lead to the formation of a solid phase starting from the liquid. As in all first order first transitions, there is an interplay between enthalpy and entropy. Based on this idea, in order to drive crystallization in molecular simulations, we introduce two collective variables, one enthalpic and the other entropic. Defined in this way, these collective variables do not prejudge the structure into which the system is going to crystallize. We show the usefulness of this approach by studying the cases of sodium and aluminum that crystallize in the bcc and fcc crystalline structures, respectively. Using these two generic collective variables, we perform variationally enhanced sampling and well tempered metadynamics simulations and find that the systems transform spontaneously and reversibly between the liquid and the solid phases.

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Type
research article
DOI
10.1103/PhysRevLett.119.015701
Web of Science ID

WOS:000404892100012

Author(s)
Piaggi, Pablo M.
Valsson, Omar
Parrinello, Michele
Date Issued

2017

Publisher

American Physical Society

Published in
Physical Review Letters
Volume

119

Issue

1

Article Number

015701

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
IMX  
Available on Infoscience
September 5, 2017
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/140226
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