The free energy of hard dimer solids revisited

Kowalik, M.; Wojciechowski, Krzysztof W.

doi:10.1016/j.jnoncrysol.2008.06.050

Cited by 4 publications

(6 citation statements)

References 32 publications

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“…Furthermore, in Ref. [13] it was shown that periodic orderings of dumbbells in which neighboring particle bonds were orthogonal to one another have a significantly higher free energy than the stable structure (up to ∼ 0.7k B T per particle). Hence, the periodic crystalline structures we study are formed with parallel neighboring bonds.…”

Section: A Model and Simulation Detailsmentioning

confidence: 99%

“…Although the original extrapolation method was designed for hard spheres [33], it was shown in Ref. [13] that it also works well for systems consisting of hard dumbbells. Finally, to obtain the free energy as a function of density, we integrate the free energy change over the EOS of the structure of interest.…”

Section: B Free Energy Calculationsmentioning

confidence: 99%

“…Dumbbells, which consist of spheres with equal diameters and different separations, are a nontangential dimer particle system which has been widely studied using theoretical and simulation approaches [9][10][11][12][13]. It has been shown that these particles form aperiodic crystalline phases only for very large sphere separations and also that the underlying structure of the close packed crystalline phase does not change as the constituent sphere separation is reduced [10][11][12].…”

Section: Introductionmentioning

confidence: 99%

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Phase diagram of hard asymmetric dumbbell particles

2013

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Using Monte Carlo simulations and free energy calculations, we study the phase behavior of hard asymmetric dumbbell particles with a constituent sphere diameter ratio of 0.5. We find a rich phase behavior with isotropic fluid, rotator, and periodic NaCl-based and both periodic and aperiodic CrB-based crystalline phases. The rotator phases found to be stable in this study are similar to those found in systems of snowman-shaped and dumbbell particles and we investigate the behavior of these phases by comparing their stability ranges, and by looking at the orientational reorganization of particles. We also find that the NaCl-based crystalline phase can expand its range of stability by undergoing a slight modification which allows it to pack better. Finally, we see that reducing the sphere separation results in the aperiodic crystalline phases becoming destabilized as compared to the phase behavior of snowman-shaped particles.

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Section: A Model and Simulation Detailsmentioning

confidence: 99%

Section: B Free Energy Calculationsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Phase diagram of hard asymmetric dumbbell particles

2013

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“…For the case of tangential spheres the system forms a stable crystalline phase where the constituent spheres sit on an FCC lattice and are randomly connected to form dimers. This so-called aperiodic FCC structure [19][20][21][22] offers an interesting parallel to the FCC structure of hard spheres. The similar nature of the crystalline phases of tangential dumbbell and hard-sphere systems suggests the intriguing prospect that other tangential dimer systems, such as snowman-shaped particles, can form binary hard-sphere crystalline phases, where the two spheres of the dimer would sit on the corresponding lattice sites of the binary crystal.…”

Section: Introductionmentioning

confidence: 99%

“…in both two and three dimensions using theoretical [15][16][17] and simulation [18][19][20][21][22] approaches. The phase diagram of these particles is already surprisingly rich, 22 with a variety of crystalline structures found to be stable.…”

Section: Introductionmentioning

confidence: 99%

Phase diagram of hard snowman-shaped particles

Dennison

Milinković

Dijkstra

2012

The Journal of Chemical Physics

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We present the phase diagram of hard snowman-shaped particles calculated using Monte Carlo simulations and free energy calculations. The snowman particles consist of two hard spheres rigidly attached at their surfaces. We find a rich phase behavior with isotropic, plastic crystal, and aperiodic crystal phases. The crystalline phases found to be stable for a given sphere diameter ratio correspond mostly to the close packed structures predicted for equimolar binary hard-sphere mixtures of the same diameter ratio. However, our results also show several crystal-crystal phase transitions, with structures with a higher degree of degeneracy found to be stable at lower densities, while those with the best packing are found to be stable at higher densities.

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