DOI: 10.1063/1.3556664. Crystallization of a binary Lennard-Jones mixture

Crystallization of a binary Lennard-Jones mixture

10.1063/1.3556664

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Transition interface path sampling combined with straightforward molecular dynamics simulation was applied to study the mechanism and kinetics of the crystallization of an undercooled 3:1 binary Lennard-Jones mixture with diameter ratio 0.85 and equal interaction strengths. We find that this mixture freezes via the formation of crystalline clusters consisting of a fcc-rich core and a bcc-rich surface layer, with an excess of large particles and particle species distributed randomly. A detailed comparison reveals that the transition mechanism is similar to that of the pure fluid but occurs with much smaller nucleation rates even at comparable degrees of undercooling. Also, the growth of the crystalline cluster in the mixture proceeds at a pace about 1 order of magnitude slower than in the pure system. Possibly, this slow dynamics of the mixture is related to the occurrence and subsequent relaxation of icosahedral structures in the growing crystal as well as in the liquid surrounding it.

Bibliography

Jungblut, S., & Dellago, C. (2011). Crystallization of a binary Lennard-Jones mixture. The Journal of Chemical Physics, 134(10).

Authors 2

Swetlana Jungblut (first)
Christoph Dellago (additional)

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Dates

Type	When
Created	14 years, 5 months ago (March 8, 2011, 6:34 p.m.)
Deposited	2 years, 2 months ago (June 19, 2023, 9:10 p.m.)
Indexed	2 weeks ago (Aug. 6, 2025, 8:48 a.m.)
Issued	14 years, 5 months ago (March 8, 2011)
Published	14 years, 5 months ago (March 8, 2011)
Published Online	14 years, 5 months ago (March 8, 2011)
Published Print	14 years, 5 months ago (March 14, 2011)

Funders 0

None

BibTeX

@article{Jungblut_2011, title={Crystallization of a binary Lennard-Jones mixture}, volume={134}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3556664}, DOI={10.1063/1.3556664}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Jungblut, Swetlana and Dellago, Christoph}, year={2011}, month=mar }

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