Defects in crystals of soft colloidal particles

Jager, Marjolein de; Jong, Joris de; Filion, Laura

doi:10.1039/d1sm00531f

Soft Matter

2021

DOI: 10.1039/d1sm00531f

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Defects in crystals of soft colloidal particles

Marjolein de Jager

Joris de Jong

Laura Filion

Abstract: Vacancies and interstitials in crystals of soft particles can lead to 1d, 2d or 3d deformations of the lattice.

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2024

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A simple and accurate method to determine fluid–crystal phase boundaries from direct coexistence simulations

Smallenburg,

Del Monte,

de Jager

et al. 2024

The Journal of Chemical Physics

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One method for computationally determining phase boundaries is to explicitly simulate a direct coexistence between the two phases of interest. Although this approach works very well for fluid–fluid coexistences, it is often considered to be less useful for fluid–crystal transitions, as additional care must be taken to prevent the simulation boundaries from imposing unwanted strains on the crystal phase. Here, we present a simple adaptation to the direct coexistence method that nonetheless allows us to obtain highly accurate predictions of fluid–crystal coexistence conditions, assuming that a fluid–crystal interface can be readily simulated. We test our approach on hard spheres, the screened Coulomb potential, and a 2D patchy-particle model. In all cases, we find excellent agreement between the direct coexistence approach and (much more cumbersome) free-energy calculation methods. Moreover, the method is sufficiently accurate to resolve the (tiny) free-energy difference between the face-centered cubic and hexagonally close-packed crystal of hard spheres in the thermodynamic limit. The simplicity of this method also ensures that it can be trivially implemented in essentially any simulation method or package. Hence, this approach provides an excellent alternative to free-energy based methods for the precise determination of phase boundaries.

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A simple and accurate method to determine fluid–crystal phase boundaries from direct coexistence simulations

Smallenburg,

Del Monte,

de Jager

et al. 2024

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

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Defects in crystals of soft colloidal particles

Abstract: Vacancies and interstitials in crystals of soft particles can lead to 1d, 2d or 3d deformations of the lattice.

Cited by 1 publication

References 37 publications

A simple and accurate method to determine fluid–crystal phase boundaries from direct coexistence simulations

A simple and accurate method to determine fluid–crystal phase boundaries from direct coexistence simulations

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