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Free energy barriers for homogeneous crystal nucleation in a eutectic system of binary hard spheres
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10.1063/1.4802777
/content/aip/journal/jcp/138/17/10.1063/1.4802777
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802777

Figures

Image of FIG. 1.
FIG. 1.

Solid-fluid phase diagram of a binary mixture of hard spheres with a diameter ratio equal to 0.85. In the figure, A represents the A-rich solid phase, B represents the B-rich solid phase, and F represents the fluid phase. The filled circles represent equilibrium between coexisting phases. The open circles represent the metastable equilibrium between the fluid phase and one of the solid phases at pressures above the eutectic pressure. The diamonds and the triangles represent the conditions under which homogenous crystal nucleation was studied using Monte Carlo simulation.

Image of FIG. 2.
FIG. 2.

Free energies for formation of crystal nuclei during homogeneous nucleation at fluid compositions, , greater than the eutectic composition.

Image of FIG. 3.
FIG. 3.

Free energies for formation of crystal nuclei during homogeneous nucleation at fluid compositions, , smaller than the eutectic composition.

Image of FIG. 4.
FIG. 4.

Plots of (a) free energy barrier, (b) critical nucleus size, (c) critical nucleus composition, and (d) the surface tension between the critical nucleus and the fluid at various compositions of the fluid phase. The triangles represent properties of the A-rich nuclei and the diamonds represent properties of the B-rich nuclei. The dashed vertical line indicates the eutectic composition.

Image of FIG. 5.
FIG. 5.

Computer graphics visualization showing a plane cut through the critical nucleus with the fluid composition = 0.39. Inside the nucleus, particles belonging to species A are shown in white and those belonging to species B are shown in green. In the bulk, species A are shown in red and species B are shown in blue. The hexagonal ordering of a 111 crystal plane is evident in the cluster.

Image of FIG. 6.
FIG. 6.

Computer graphics visualization showing a plane cut through the critical nucleus with the fluid composition = 0.28. The colors used are the same as those in Fig. 5 . The hexagonal ordering of a 111 crystal plane is evident in the cluster.

Image of FIG. 7.
FIG. 7.

Computer graphics visualization showing a plane cut through the critical nucleus with the fluid composition = 0.32. The colors used are the same as those in Fig. 5 . The hexagonal ordering of a 111 crystal plane is evident in the cluster.

Image of FIG. 8.
FIG. 8.

Variation of the composition of the crystal nuclei as a function of its size for various fluid compositions.

Tables

Generic image for table
Table I.

Summary of results from crystal nucleation simulations.

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/content/aip/journal/jcp/138/17/10.1063/1.4802777
2013-05-01
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Free energy barriers for homogeneous crystal nucleation in a eutectic system of binary hard spheres
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/17/10.1063/1.4802777
10.1063/1.4802777
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