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Microscopic structure and dynamics of molten alloys
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10.1063/1.2790899
/content/aip/journal/jcp/127/14/10.1063/1.2790899
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2790899

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Liquid structure factors (top) and differential cross sections (bottom) as obtained from neutron diffraction and x-ray diffraction experiments in this work.

Image of FIG. 2.
FIG. 2.

(Color online) Partial pair distribution functions for at various temperatures, as calculated from ab initio MD (curves) and RMC fitting of the experimental structure factors.

Image of FIG. 3.
FIG. 3.

(Color online) Bond angle distribution functions for at various temperatures as calculated from ab initio MD (curves) and RMC fitting of the experimental structure factors.

Image of FIG. 4.
FIG. 4.

(Color online) Average distribution of coordination numbers evaluated from MD (striped bars) and RMC (shaded bars) configurations for at various temperatures.

Image of FIG. 5.
FIG. 5.

(Color online) Average of the partial distribution of coordination numbers evaluated from RMC configurations for at various temperatures denotes the percentage of atoms of type surrounded by atoms of type .

Image of FIG. 6.
FIG. 6.

(Color online) Same as Fig. 5 computed from MD configurations.

Image of FIG. 7.
FIG. 7.

(Color online) Temperature dependence of the electronic density of states (DOS) of molten . The increase in conductivity is correlated with a larger DoS at the Fermi energy .

Image of FIG. 8.
FIG. 8.

(Color online) Partial atomic contributions to the frequency spectra of molten as obtained from ab initio MD simulations.

Image of FIG. 9.
FIG. 9.

(Color online) Frequency spectra and apparent density of vibrational states of molten as obtained from ab initio MD simulations and experimental data from Ref. 6. The longitudinal current correlation function has been obtained averaging the results in the range from .

Tables

Generic image for table
Table I.

Number density and distances of closest approach used in RMC simulations.

Generic image for table
Table II.

Coordination numbers calculated from the pair distribution functions from MD and RMC. The atom in parenthesis is the atom of reference.

Generic image for table
Table III.

Diffusion constants (units of ) calculated from Einstein’s relation (MSD) and the velocity autocorrelation function (VACF).

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/content/aip/journal/jcp/127/14/10.1063/1.2790899
2007-10-10
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Microscopic structure and dynamics of molten Se50Te50 alloys
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/14/10.1063/1.2790899
10.1063/1.2790899
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