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Construction of a disorder variable from Steinhardt order parameters in binary mixtures at high densities in three dimensions
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10.1063/1.3656762
/content/aip/journal/jcp/135/17/10.1063/1.3656762
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3656762
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Average disorder variable in Eq. (11) vs c for σ21 = 1.2 and 1.4. Changeover from crystal to glass (via polycrystal) occurs gradually (but rather steeply) at small c, and from glass to polycrystal occurs abruptly at c = c c ∼ 0.78.

Image of FIG. 2.
FIG. 2.

Disordered particles with D j > D 0 for (a) c = 0.05, (b) 0.1, (c) 0.4, (d) 0.6, (e) 0.95, and (e) 0.95. For each panel, the darkness (color) represents D j according to the gradation (color) bar, the lower bound D 0 is marked by an arrow, and the viewing direction is illustrated in the left bottom. In (a) and (e), D 0 is small (= 0.03) and hexagonally ordered grain boundary and stacking faults are visualized. In (e), D 0 is increased to 0.07, where the data and the viewing angles are common to those in (e). In (c) and (d), a large fraction of the particles are strongly disordered. In (b), weakly disordered particles are more increased than in (a).

Image of FIG. 3.
FIG. 3.

Visualization of close-packed planes in fcc crystal in terms of D j at c = 0.95 with σ21 = 1.2. Twinned stacking faults have relatively large D j ∼ 0.05 with stacking BCB or ACA, which are marked by arrows in Fig. 2. On the left, there is a grain boundary with significant disorder. Particle colors represent D j according to the gradation (color) bar. The data are common to those in Fig. 2(e).

Image of FIG. 4.
FIG. 4.

Cross-sectional particle configurations in the yz plane viewed along the x direction for (a) c = 0.05, (b) 0.1, (c) 0.4, and (d) 0.95, using the data in Fig. 2. Displayed are particles with their centers in the region: (a) x < 12 σ2, (b) x < 13 σ2, (c) x > 4 σ2, and (d) z < 10 σ2. Particle gradation (color) represents D j according to the gradation (color) bar for each panel.

Image of FIG. 5.
FIG. 5.

Left: Relatively ordered particles with in glass for c = 0.4 (top), 0.6 (middle), and 0.775 (bottom), where , 0.25, and 0.22, respectively, marked by arrow to the gradation (color) bar. The data for c = 0.4 and 0.6 are common to those in Fig. 2. Particle colors represent D j according to the gradation (color) bar. Right: Particle number joint-distribution in Eq. (15) in the -Q 6 plane.

Image of FIG. 6.
FIG. 6.

Particle configurations for c = 0.02 (left) and 0.95 (right), where the size ratio σ21 is increased to 1.4. Top: Views of the particles on the surface. Middle: Crystalline particles (mostly large ones) with D j < 0.07. Bottom: Disordered particles with D j > 0.2. Particle gradation (color) represents D j according to the gradation (color) bar.

Image of FIG. 7.
FIG. 7.

Particle configurations for c = 0.8 (left) and 0.9 (right), where the size ratio σ21 is increased to 1.4. Here size segregation occurs into amorphous layers and fcc crystalline regions. Top: Views of the particles on the surface. Middle: Crystalline particles (mostly large ones) with D j < 0.07. Bottom: Disordered particles with D j > 0.2. Particle gradation (color) represents D j according to the gradation (color) bar.

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/content/aip/journal/jcp/135/17/10.1063/1.3656762
2011-11-02
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Construction of a disorder variable from Steinhardt order parameters in binary mixtures at high densities in three dimensions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/135/17/10.1063/1.3656762
10.1063/1.3656762
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