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Effect of size polydispersity on the crystal-fluid and crystal-glass transition in hard-core repulsive Yukawa systems
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10.1063/1.4794918
/content/aip/journal/jcp/138/11/10.1063/1.4794918
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4794918
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Pair potentials for two reference particles with diameter for four different combinations of Yukawa potential parameters and .

Image of FIG. 2.
FIG. 2.

Crystalline fraction versus packing fraction η of a system of particles which interact with a hard-core repulsive Yukawa pair potential with reference contact value and (a) , (b) 4.0, (c) 6.7, and (d) 10 after a simulation of 2 × 104 Monte Carlo cycles, starting from a bcc ( and 4.0) or fcc ( and 10) crystal structure, for different polydispersities s in the range 0.00–0.10 as labeled.

Image of FIG. 3.
FIG. 3.

Shift in packing fraction of the crystal-fluid transition Δη(s) (as defined in Eq. (17) ) with size polydispersity s of a system of hard-core repulsive Yukawa particles with reference contact value and , 4.0, 6.7, and 10 as labeled.

Image of FIG. 4.
FIG. 4.

Crystalline fraction versus packing fraction η of a hard-core repulsive Yukawa system with reference contact value and (a) , (b) 3.3, (c) 6.7, and (d) 10 after a simulation of 2 × 104 Monte Carlo cycles, starting from a bcc ( and 3.3) or fcc ( and 10) crystal structure, for different polydispersities s in the range 0.00–0.15 as labeled. The arrows indicate the edge of the plateau for s = 0.13 and may be used for comparison with Figs. 7 and 8 .

Image of FIG. 5.
FIG. 5.

Snapshot after 2 × 104 Monte Carlo cycles of a hard-core repulsive Yukawa system with reference contact value , , η = 0.20, and s = 0.15. The color of a particle indicates (a) the average crystallinity in a series of six configurations between 1.5 × 104 and 2 × 104 Monte Carlo cycles, (b) the average local bond-orientational order parameter (Eq. (14) ) after 2 × 104 MC cycles, (c) local bond-orientational order parameter q 6(i) (Eq. (12) ) after 2 × 104 MC cycles, and (d) the square displacement from the particle's ideal lattice position for τ = 2 × 104 Monte Carlo cycles.

Image of FIG. 6.
FIG. 6.

Normalized probability distribution functions p(σ) of the particle diameter σ for , , s = 0.15, and η = 0.20 (55% most-disordered particles, 25% most-ordered particles). Filled gray curve: all particles, solid blue line: most-ordered particles (particles that are crystalline in at least five out of six configurations between 1.5 × 104 and 2 × 104 Monte Carlo cycles), dashed red line: most-disordered particles (particles that are crystalline in at most one out of six configurations between 1.5 × 104 and 2 × 104 Monte Carlo cycles).

Image of FIG. 7.
FIG. 7.

Polydispersity s versus packing fraction η of the most-ordered and most-disordered parts of hard-core repulsive Yukawa systems with reference contact value and an overall polydispersity s = 0.13. For (a) , (b) 3.3, (c) 6.7, and (d) 10 after a simulation of 2 × 104 Monte Carlo cycles, starting from a bcc ( and 3.3) or fcc ( and 10) crystal structure. The arrows indicate the same state points as in Fig. 4 .

Image of FIG. 8.
FIG. 8.

Mean square displacement ⟨Δr(τ)2⟩ from the ideal lattice position (Eq. (16) ) versus packing fraction η for reference contact value and after a simulation of 2 × 104 Monte Carlo cycles, starting from a bcc crystal structure, for different polydispersities s in the range 0.00–0.15 as labeled. The arrow indicates the same state point as in Fig. 4(a) .

Image of FIG. 9.
FIG. 9.

2D projections of 3D trajectories during 2 × 105 Monte Carlo cycles of 25 particles from a configuration with , , s = 0.15, and η = 0.20. The initial configuration is a perfect bcc crystal; the initial positions of the particles are indicated by solid red symbols. Initially, the 25 particles are in two parallel {100} planes: 16 particles (solid red circles and solid red squares) in one plane occupy the corners of 3 × 3 unit cells, 9 particles (solid red triangles and solid red diamonds) in the second plane are in the centers of the unit cells. The end positions after 2 × 105 MC cycles are indicated by empty red symbols (again circles, squares, triangles and diamonds; for each particle we used a symbol of the same shape to indicate the initial and end position). The trajectories are shown with four different colours (black, blue, green, and cyan, which correspond to the circles, squares, triangles, and diamonds, respectively).

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/content/aip/journal/jcp/138/11/10.1063/1.4794918
2013-03-19
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Effect of size polydispersity on the crystal-fluid and crystal-glass transition in hard-core repulsive Yukawa systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/11/10.1063/1.4794918
10.1063/1.4794918
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