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Properties of model atomic free-standing thin films
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10.1063/1.3565480
/content/aip/journal/jcp/134/11/10.1063/1.3565480
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565480

Figures

Image of FIG. 1.
FIG. 1.

Snapshot of 4050 atoms in a 22.4 × 22.4 × 35.8 simulation box at T = 0.7. The simulation box is stretched in the z direction so that the resulting film does not self-interact. A particles are shown in blue and B particles in red.

Image of FIG. 2.
FIG. 2.

Temperature and thickness ranges for stable and unstable film formations. The line is a guide to the eye.

Image of FIG. 3.
FIG. 3.

Density profiles (both species included) for films of 4050 atoms equilibrated at various temperatures. The hyperbolic tangent fit lines give four defining properties of the density profile: the liquid density ρ L , the vapor density ρ V , the location of the center of the interface z e , and the width of the interface d. The values of ρ L and d are given in Table I, as a function of temperature.

Image of FIG. 4.
FIG. 4.

Mole fraction of B atoms as a function of film depth z for films at various temperatures. Hyperbolic tangent fit lines similar to the form given by Eq. (2) are also shown. Species segregation is evident, with a higher concentration of B atoms in the interior of the film.

Image of FIG. 5.
FIG. 5.

The lateral (top) and normal (bottom) stress profiles plotted as a function of film depth z for films of various temperatures. Here, positive values correspond to compression and negative values to tension.

Image of FIG. 6.
FIG. 6.

The lateral mean squared displacement for A (top) and B (bottom) particles, plotted for various layers in a film of 4050 atoms equilibrated at T = 0.7.

Image of FIG. 7.
FIG. 7.

Lateral diffusion coefficients for films of 4050 atoms equilibrated at T = 0.5 and T = 0.7. The diffusion rate at the surface is roughly three times that of the interior.

Image of FIG. 8.
FIG. 8.

Normalized velocity autocorrelation function (VACF) for A (top) and B (bottom) particles plotted for various layers in a film of 4050 atoms equilibrated at T = 0.7. For both types of particles, the motion near the surface differs from that in the interior of the film. In the interior, the VACF clearly becomes negative, indicating that the atoms on average rebound in the opposite direction after a short time. However, at the surface, the VACF decays monotonically to zero, indicating that, on average, the atoms on the surface do not experience this rebound. This behavior is qualitatively the same at all other temperatures examined.

Image of FIG. 9.
FIG. 9.

Average atomic equilibrium and inherent structure potential energy assigned to an atom, as a function of the initial position before minimization, z 0, for atoms of type A and type B. The potential energy assigned to an atom is calculated by splitting pair interaction energies equally between both participating particles.

Image of FIG. 10.
FIG. 10.

Average difference of the energy of an atom with respect to its corresponding inherent structure energy, as a function of the initial position before minimization, z 0, for atoms of type A and B. It can be seen that atoms initially at the surface descend deeper down their portion of the energy landscape upon energy minimization.

Image of FIG. 11.
FIG. 11.

The average lateral and normal displacements that an atom undergoes during energy minimization as a function of its initial position z 0. It can be seen that atoms near the surface suffer larger lateral and normal displacements upon energy minimization than their counterparts located in the film's interior.

Tables

Generic image for table
Table I.

Fitted values of the interior density, ρ L , and interface thickness, d, for free-standing films of various temperatures, T.

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/content/aip/journal/jcp/134/11/10.1063/1.3565480
2011-03-21
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Properties of model atomic free-standing thin films
http://aip.metastore.ingenta.com/content/aip/journal/jcp/134/11/10.1063/1.3565480
10.1063/1.3565480
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