DOI: 10.1063/1.2431808. Polymorph selection during the crystallization of Yukawa systems

Polymorph selection during the crystallization of Yukawa systems

10.1063/1.2431808

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using molecular-dynamics simulations, we study the crystallization of supercooled liquids of charge-stabilized colloidal suspensions, modeled by the Yukawa (screened-Coulomb) potential. By modifying the value of the screening parameter λ, we are able to invert the stability of the body-centered cubic (bcc) and face-centered cubic (fcc) polymorphs and study the crystal nucleation and growth in the domain of stability of each polymorph. We show that the crystallization mechanism strongly depends on the value of λ. When bcc is the stable polymorph (λ=3), the crystallization mechanism is straightforward. Both kinetics and thermodynamics favor the formation of the bcc particles and polymorph selection takes place early during the nucleation step. When fcc is the stable polymorph (λ=10), the molecular mechanism is much more complex. First, kinetics favor the formation of bcc particles during the nucleation step. The growth of the post-critical nucleus proceeds through the successive cross-nucleation of the stable fcc polymorph on the metastable hcp polymorph as well as of the hcp polymorph on the fcc polymorph. As a result, polymorph selection occurs much later, i.e., during the growth step, than for λ=3. We then extend our findings established in the case of homogeneous crystal nucleation to a situation of practical interest, i.e., when a seed of the stable polymorph is used. We demonstrate that the growth from the (111) face of a perfect fcc crystal into the melt proceeds through the same mechanisms.

Bibliography

Desgranges, C., & Delhommelle, J. (2007). Polymorph selection during the crystallization of Yukawa systems. The Journal of Chemical Physics, 126(5).

Authors 2

Caroline Desgranges (first)
Jerome Delhommelle (additional)

References 21 Referenced 50

{'volume-title': 'Polymorphism in Molecular Crystals', 'year': '2002', 'key': '2023062610011152000_c1'} / Polymorphism in Molecular Crystals (2002)
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Dates

Type	When
Created	18 years, 6 months ago (Feb. 3, 2007, 1:30 a.m.)
Deposited	2 years, 2 months ago (June 26, 2023, 9:47 a.m.)
Indexed	29 minutes ago (Aug. 28, 2025, 12:11 a.m.)
Issued	18 years, 6 months ago (Feb. 1, 2007)
Published	18 years, 6 months ago (Feb. 1, 2007)
Published Online	18 years, 6 months ago (Feb. 1, 2007)
Published Print	18 years, 6 months ago (Feb. 7, 2007)

Funders 0

None

BibTeX

@article{Desgranges_2007, title={Polymorph selection during the crystallization of Yukawa systems}, volume={126}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.2431808}, DOI={10.1063/1.2431808}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Desgranges, Caroline and Delhommelle, Jerome}, year={2007}, month=feb }

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