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Density functional theory for crystal-liquid interfaces of Lennard-Jones fluid
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10.1063/1.4802633
/content/aip/journal/jcp/138/16/10.1063/1.4802633
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802633
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Transform process of chemical potential with liquid-solid curves for fcc crystal at T* = 1.0. Here, i denotes the iteration step.

Image of FIG. 2.
FIG. 2.

Phase diagram for the LJ system. The full line is the calculation results, and the symbols are simulation data.

Image of FIG. 3.
FIG. 3.

(a) Local density in (100) crystal planes of fcc coexisting with liquid at T* = 0.75. (b) Local density in (100) crystal planes of bcc coexisting with liquid at T* = 0.75.

Image of FIG. 4.
FIG. 4.

(a) Two-dimensional cut of density profile of the (100) fcc-liquid interface at T* = 0.75. (b) Corresponding equilibrium planar-averaged interfacial density ρ(z) of the interface, here z is the axis perpendicular to the surface.

Image of FIG. 5.
FIG. 5.

(a) and (b) Same as Fig. 4 but for the (110) fcc-liquid interface.

Image of FIG. 6.
FIG. 6.

(a) and (b) Same as Fig. 4 but for the (111) fcc-liquid interface.

Image of FIG. 7.
FIG. 7.

(a) and (b) Same as Fig. 4 but for the (100) bcc-liquid interface.

Image of FIG. 8.
FIG. 8.

Interfacial tensions versus the temperatures for fcc-liquid with different orientations and for (100) bcc-liquid.

Image of FIG. 9.
FIG. 9.

Constrained Gibbs free energy of a growing fcc crystal cluster at three orientations (T* = 0.75).

Image of FIG. 10.
FIG. 10.

Constrained Gibbs free energy of a growing (100) fcc crystal at different temperatures.

Image of FIG. 11.
FIG. 11.

Same as Fig. 10 but for (100) bcc.

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/content/aip/journal/jcp/138/16/10.1063/1.4802633
2013-04-24
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density functional theory for crystal-liquid interfaces of Lennard-Jones fluid
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/16/10.1063/1.4802633
10.1063/1.4802633
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