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Bcc crystal-fluid interfacial free energy in Yukawa systems
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10.1063/1.4775744
/content/aip/journal/jcp/138/4/10.1063/1.4775744
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/4/10.1063/1.4775744

Figures

Image of FIG. 1.
FIG. 1.

The radial distribution function as a function of the inter-particle distance r obtained from Monte Carlo simulations and the ERY method (a′ = 3.89 and ɛ/ak B T = 389.47).

Image of FIG. 2.
FIG. 2.

q-dependent interfacial free energy for the (100) and (111) orientations as well as for the two directions of the (110) orientation. Here, the Yukawa system 23 with a′ = 2.5 is considered. The solid lines are fits from which in the limit q → 0 is extracted (see text). Error bars are shown for the (100) orientation. For the other orientations, similar error bars are obtained (cf. Table II ).

Image of FIG. 3.
FIG. 3.

Density profile in z direction (i.e., the direction perpendicular to the solid-liquid interface), as obtained in the framework of DFT. The density ρ is scaled by the liquid coexistence density while the distance z is in units of the linear dimension of a primitive bcc cell a bcc. The inset shows the average density profile.

Tables

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Table I.

Box lengths , , and , pressure P′ and particle number N used in the MD simulations for a′ = 2.5 and a′ = 4.0.

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Table II.

Dimensionless values for the stiffnesses ( ) from MD simulations.

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Table III.

Melting temperature , coexistence densities for the fluid, , and the crystal, , and , as obtained from the MD simulation (the densities and are given in units of ρs3).

Generic image for table
Table IV.

Parameters of the cubic harmonic expansion (see text for details).

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Table V.

Dimensionless values for the interfacial energies (γρ−2/3/k B T m) from MD simulations.

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Table VI.

Melting temperature , coexistence densities for the fluid, , and the crystal, , and , as obtained from DFT and PFC (the densities and are given in units of ρs3).

Generic image for table
Table VII.

Dimensionless values for the interfacial energies (γρ−2/3/k B T m) from the DFT and PFC calculations.

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/content/aip/journal/jcp/138/4/10.1063/1.4775744
2013-01-23
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Bcc crystal-fluid interfacial free energy in Yukawa systems
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/4/10.1063/1.4775744
10.1063/1.4775744
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