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Hit and miss of classical nucleation theory as revealed by a molecular simulation study of crystal nucleation in supercooled sulfur hexafluoride
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10.1063/1.2753147
/content/aip/journal/jcp/127/4/10.1063/1.2753147
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2753147

Figures

Image of FIG. 1.
FIG. 1.

Evolution of the nucleation free energy (top) and of the critical nucleus size (bottom) with temperature. Symbols are umbrella sampling results; straight lines are fit to CNT equations [Eq. (5): ; Eq. (4): ].

Image of FIG. 2.
FIG. 2.

(Color online) Snapshots of critical nuclei taken along the 100 (left) and 111 (right) directions of the body centered cubic structure. Only sulfur atoms are displayed for clarity. a: ; b: ; c: ; d: ; e: ; f: .

Image of FIG. 3.
FIG. 3.

(Color) Projections along the 100 (left, blue) and 111 (right, purple) directions of ideal clusters created from spherical chunks of a perfect bcc crystal. A: ; B: 27; C: 51 and 59; D: 65; E: 89; F: 113; G: 137; H: 169; I: 181; J: 229; K: 259; L: 283; M: 307; N: 1211; O: 5521; P: 146 399. Some 3D shapes of the corresponding polyhedron (D, G, H, J, M, and P), obtained by arbitrarily increasing the particle diameters, are shown in yellow on black background.

Image of FIG. 4.
FIG. 4.

(Color online) Distribution of local order parameters. Straight line is bcc crystal ; dashed line is liquid ; symbols are critical nuclei at (circles), , (squares) and (diamonds).

Image of FIG. 5.
FIG. 5.

(Color online) Individual effect of temperature (left) and nucleus size (right) on the nucleus local order parameter distributions. Left plots: nuclei at (circles), (squares), and (diamonds). Right plots: Nuclei of 50 (circles), 100 (squares), and 300 (diamonds) molecules at . Distributions for the bcc crystal (straight line) and the supercooled liquid (dashed lines) at are shown for comparison.

Image of FIG. 6.
FIG. 6.

(Color) Time evolution of the nucleus local order parameter distributions during a growth trajectory at in a 21 296 molecules system. Circles are for time and average nucleus size ; squares are for and ; diamonds are for and ; up triangles are for and ; left triangles are for and ; down triangles are for and . Distributions for the critical nucleus (straight lines) and the bcc crystal (dashed line) at are given for comparison.

Image of FIG. 7.
FIG. 7.

(Color online) Evolution of the nucleus size during a growth trajectory at . Circles are simulation results; straight line is fit to a constant growth rate law.

Tables

Generic image for table
Table I.

Temperature and radius of the biased subsystem used in umbrella sampling simulations together with the resulting nucleation free energies and critical nuclei sizes .

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/content/aip/journal/jcp/127/4/10.1063/1.2753147
2007-07-25
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Hit and miss of classical nucleation theory as revealed by a molecular simulation study of crystal nucleation in supercooled sulfur hexafluoride
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/4/10.1063/1.2753147
10.1063/1.2753147
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