DOI: 10.1063/1.3144049. Stability of supercooled binary liquid mixtures

Stability of supercooled binary liquid mixtures

10.1063/1.3144049

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Recently, the supercooled Wahnström binary Lennard-Jones mixture was partially crystallized into MgZn2 phase crystals in lengthy molecular dynamics simulations. We present molecular dynamics simulations of a modified Kob–Andersen binary Lennard-Jones mixture that also crystallizes in lengthy simulations here, however, by forming pure fcc crystals of the majority component. The two findings motivate this paper that gives a general thermodynamic and kinetic treatment of the stability of supercooled binary mixtures, emphasizing the importance of negative mixing enthalpy whenever present. The theory is used to estimate the crystallization time in a Kob–Andersen mixture from the crystallization time in a series of related systems. At T=0.40 we estimate this time to be 5×107 time units (≈0.1 ms). A new binary Lennard-Jones mixture is proposed that is not prone to crystallization and faster to simulate than the two standard binary Lennard-Jones mixtures. This is obtained by removing the like-particle attractions by switching to Weeks–Chandler–Andersen type potentials, while maintaining the unlike-particle attraction.

Bibliography

Toxvaerd, S., Pedersen, U. R., SchrÃ¸der, T. B., & Dyre, J. C. (2009). Stability of supercooled binary liquid mixtures. The Journal of Chemical Physics, 130(22).

Authors 4

Søren Toxvaerd (first)
Ulf R. Pedersen (additional)
Thomas B. Schrøder (additional)
Jeppe C. Dyre (additional)

References 22 Referenced 68

10.1103/PhysRevA.44.3752 / Phys. Rev. A (1991)
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U. R. Pedersen , N. P.Bailey , J. C.Dyre , and T. B.Schrøder , e-print arXiv:0706.0813;
S. Toxvaerd, T. B. Schrøder, and J. C. Dyre, e-print arXiv:0712.0377.
{'key': '2023080209475716400_c5'}
10.1063/1.479470 / J. Chem. Phys. (1999)
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Dates

Type	When
Created	16 years, 2 months ago (June 8, 2009, 6:23 p.m.)
Deposited	2 years ago (Aug. 2, 2023, 5:48 a.m.)
Indexed	3 weeks ago (July 30, 2025, 6:53 a.m.)
Issued	16 years, 2 months ago (June 8, 2009)
Published	16 years, 2 months ago (June 8, 2009)
Published Online	16 years, 2 months ago (June 8, 2009)
Published Print	16 years, 2 months ago (June 14, 2009)

Funders 0

None

BibTeX

@article{Toxvaerd_2009, title={Stability of supercooled binary liquid mixtures}, volume={130}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.3144049}, DOI={10.1063/1.3144049}, number={22}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Toxvaerd, Søren and Pedersen, Ulf R. and Schrøder, Thomas B. and Dyre, Jeppe C.}, year={2009}, month=jun }

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