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Structure and motion at the liquid-vapor interface of some interalkali binary alloys: An orbital-free ab initio study
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10.1063/1.3089228
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Affiliations:
a) Electronic mail: luisen@liq1.fam.cie.uva.es.
J. Chem. Phys. 130, 114703 (2009)
/content/aip/journal/jcp/130/11/10.1063/1.3089228
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/11/10.1063/1.3089228

## Figures

FIG. 1.

Total x-ray averaged static structure factor, , for and liquid alloys at . Continuous line: present OF-AIMD results. Full circles: experimental x-ray data.

FIG. 2.

Valence electronic (dotted line), total ionic (full line), partial Na ionic (dashed line), and partial K ionic (dashed-dotted line) DPs normal to the Na–K LV interface at three concentrations. The densities are plotted relative to the total bulk densities.

FIG. 3.

Valence electronic (dotted line), total ionic (full line), partial Na ionic (dashed line), and partial Cs ionic (dashed-dotted line) DPs normal to the Na–Cs LV interface at three concentrations. The densities are plotted relative to the total bulk densities.

FIG. 4.

Valence electronic (dotted line), total ionic (full line), partial Li ionic (dashed line), and partial Na ionic (dashed-dotted line) DPs normal to the Li–Na LV interface at two concentrations. The densities are plotted relative to the total bulk densities.

FIG. 5.

Wavelength of the oscillations in the ionic DPs as a function of the Wigner–Seitz radius. The open triangles are for the alloy, the open squares are for the alloy, and the open circles are for the alloy. The plus signs represent pure Li, Na, K, and Cs at their respective triple points.

FIG. 6.

Calculated -dependent coordination numbers, , for the Na–K liquid alloy at three concentrations. (full circles), (open circles), (open squares), and (full squares). The broken (dotted) line is the Na (K) local concentration.

FIG. 7.

Calculated -dependent coordination numbers, , for the Na–Cs liquid alloy at three concentrations. (full circles), (open circles), (open squares), and (full squares). The broken (dotted) line is the Na (Cs) local concentration.

FIG. 8.

Calculated -dependent coordination numbers, , for the Li–Na liquid alloy at two concentrations. (full circles), (open circles), (open squares), and (full squares). The broken (dotted) line is the Na (Li) local concentration.

FIG. 9.

Transverse partial pair correlation functions, , for selected layers of the Na–K slabs, namely, from the bulk (full circles), from the OMS (continuous line), and from the FIS (dashed line). The NaNa and NaK partials have been shifted upwards four and two units, respectively.

FIG. 10.

Transverse partial pair correlation functions, , for selected layers of the Li–Na slabs, namely, from the bulk (full circles), a slice from the outermost minimum outwards (continuous line), and the region between the outermost minimum and the preceding one (dashed line). The LiLi and LiNa partials have been shifted upwards by four and two units, respectively.

FIG. 11.

Total electronic DP normalized to the slab’s bulk value (thick continuous line) and total ionic DP (thin continuous line). The dashed and dotted-dashed lines correspond to the Na and K total electronic DPs (thick lines) and ionic profiles (thin lines).

FIG. 12.

Fresnel–normalized reflectivity of the liquid alloy (full line) at several concentrations. The dashed, dotted-dashed, and dotted lines correspond to the Na and K total electronic DPs and the cross term, respectively. The inset shows for .

FIG. 13.

Total electronic DP normalized to the slab’s bulk value (thick continuous line) and total ionic DP (thin continuous line). The dashed and dotted-dashed lines correspond to the Na and Cs total electronic DPs (thick lines) and ionic profiles (thin lines).

FIG. 14.

Fresnel-normalized reflectivity of the liquid alloy at several concentrations. The dashed, dotted-dashed, and dotted lines correspond to the Na and Cs total electronic DPs and the cross term, respectively.

FIG. 15.

Total electronic DP normalized to the slab’s bulk value (thick continuous line) and total ionic DP (thin continuous line). The dashed and dotted-dashed lines correspond to the Li and Na total electronic DPs (thick lines) and ionic profiles (thin lines).

FIG. 16.

Fresnel-normalized reflectivity of the liquid alloy at several concentrations. The dashed, dotted-dashed, and dotted lines correspond to the Li and Na total electronic DPs and the cross term, respectively.

## Tables

Table I.

Input data for the liquid alloys at , studied in this work, along with other simulation details. is the total ionic number density, is the slab’s transverse length, is the cutoff energy in the plane wave expansion, is the total number of configurations, and is the obtained intrinsic surface roughness (see text).

Table II.

Same as previous table but for the liquid alloy at .

Table III.

Same as previous table but for the liquid alloy at .

Table IV.

Slices used for computing the transverse pair correlation functions in the liquid alloy. , , and refer to the positions (in Å) with respect to the center of mass of the OMS, FIS, and SIS, respectively. , , and are the percentage variations with respect to the slab’s bulk value of the ionic number densities in the OMS, FIS, and SIS, respectively.

Table V.

Same as previous table but for the liquid alloy.

Table VI.

Same as previous table but for the liquid alloy.

Table VII.

Reference time , mean residence time , and ratio between and the diffusion coefficient in the center of the slab, , for the systems considered and the different slices.

/content/aip/journal/jcp/130/11/10.1063/1.3089228
2009-03-16
2014-04-16

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