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): ].
(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: .
(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.
(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).
(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.
(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.
(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.
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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