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Formation mechanism of critical nucleus during nucleation process of liquid metal sodium
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10.1063/1.2800317
/content/aip/journal/jcp/127/17/10.1063/1.2800317
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2800317

Figures

Image of FIG. 1.
FIG. 1.

Schematic diagrammatic nomenclature and configurations of HA indices.

Image of FIG. 2.
FIG. 2.

Schematics of atomic cluster structure. (a) An icosahedron basic cluster (12 0 12 0) with center atom of 1100. (b) A Frank-Kasper polyhedron base cluster (14 0 12 2) with center atom of 1376. (c) A bcc basic cluster (14 6 0 8) with center atom of 1330. (d) A small cluster including 24 atoms combined by two basic clusters of (14 6 0 8) and (14 4 4 6) (schematic of central atoms at bottom right corner). (e) A small cluster including 29 atoms combined by three basic clusters of (14 6 0 8), (14 4 4 6), and (13 5 2 6). (f) A small cluster including 35 atoms combined by four basic clusters of two (14 6 0 8) and two (14 4 4 6).

Image of FIG. 3.
FIG. 3.

Changes of pair distribution function during the solidification process.

Image of FIG. 4.
FIG. 4.

Relations of average energy per atom with temperature.

Image of FIG. 5.
FIG. 5.

Changes of relative number of main bond types with temperature.

Image of FIG. 6.
FIG. 6.

Schematics of defective bcc basic clusters at . (a) A defective bcc basic cluster (14 4 4 6) with center atom of 154. (b) A defective bcc base cluster (13 5 2 6) with center atom of 91.

Image of FIG. 7.
FIG. 7.

Changes of energies and distortion energies of icosahedron (12 0 12 0), defective icosahedron (13 1 10 2), bcc (14 6 0 8), and defective bcc (14 4 4 6) basic clusters with temperature.

Image of FIG. 8.
FIG. 8.

Cluster structures in solidification system. (a) Changes of the total number of clusters having different sizes and the size of maximum cluster with temperature. (b) Schematics of the final unique crystal cluster includes 9680 atoms combined by 5809 perfect bcc structure (14 6 0 8) and 198 defective bcc structures [6 (13 4 4 5), 110 (14 4 4 6), 7 (15 4 4 7), 35 (13 5 2 6), 36 (15 5 2 8), 4 (16 5 2 9)].

Image of FIG. 9.
FIG. 9.

Two different nucleation pathways during tracing of the final crystal cluster. Changes of size of traced cluster (a) and proportion of inherited atoms in it (b) with temperature. (c) Schematics of the critical nucleus at during the pathway with solid line (black spheres are its central atoms; white spheres are its surfaced atoms). The critical nucleus includes 244 atoms combined by 11 perfect bcc structure (14 6 0 8), 20 defective bcc structures [1 (13 4 4 5), 14 (14 4 4 6), 2 (15 4 4 7), 3 (13 5 2 6)], and 13 liquid structures [2 (12 0 12 0), 3 (13 1 10 2), 1 (14 1 10 3), 1 (12 2 8 2), 2 (14 2 8 4), 1 (15 2 8 5), 1 (13 3 6 4), 2 (14 3 6 5)]. (d) Schematics of the critical nucleus at during the pathway with dotted line (black spheres are its central atoms; white spheres are its surfaced atoms). The critical nucleus includes 103 atoms combined by 12 perfect bcc structure (14 6 0 8) and 3 defective bcc structures (14 4 4 6).

Image of FIG. 10.
FIG. 10.

Changes of structural compositions during the nucleation pathway shown in Figs. 7(a) and 7(b) with solid line.

Image of FIG. 11.
FIG. 11.

Evolution process of size and proportion of the small bcc structure cluster, combined by one (14 6 0 8) and one (13 5 2 6) with the size of 20 atoms at , with decreasing temperature.

Tables

Generic image for table
Table I.

Relations of the numbers of various basic cluster types with temperature.

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/content/aip/journal/jcp/127/17/10.1063/1.2800317
2007-11-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Formation mechanism of critical nucleus during nucleation process of liquid metal sodium
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/17/10.1063/1.2800317
10.1063/1.2800317
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