1887
banner image
No data available.
Please log in to see this content.
You have no subscription access to this content.
No metrics data to plot.
The attempt to load metrics for this article has failed.
The attempt to plot a graph for these metrics has failed.
Density-functional-based molecular-dynamics simulations of molten salts
Rent:
Rent this article for
USD
10.1063/1.2038888
/content/aip/journal/jcp/123/13/10.1063/1.2038888
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038888

Figures

Image of FIG. 1.
FIG. 1.

Plots of the (top) and (bottom) potentials as a function of the lattice constant in solid K and KCl. The curves represent the DFT energy, the DFTB electronic energy [DFTB (norepulsion)] and the DFTB total energies including the fitted repulsive potentials. For the parameters, the DFTB electronic energy includes already the contributions of the repulsive potential.

Image of FIG. 2.
FIG. 2.

Plots of the pair distribution functions at 1300 K for boxes containing 64 (top), 216 (center), and 512 (bottom) atoms, respectively.

Image of FIG. 3.
FIG. 3.

Plots of the squares of displacement with respect to the simulation time for simulation temperatures of 1300 K for boxes containing 64 (top), 216 (center), and 512 (bottom) atoms, respectively. The diffusion coefficient is determined by the slope of these graphs.

Image of FIG. 4.
FIG. 4.

Variations of the temperature (upper curve and left coordinate) and total energy per atom (lower curve and right coordinate) during the molecular-dynamics simulations. The plots refer to the 64 (up left), 216 (up right), 512 (down left) atom boxes of NVE simulations, and 512 (down right) atom boxes of NVT simulation.

Image of FIG. 5.
FIG. 5.

Density of states of DFTB and DFT computations of a snapshot of KCl.

Image of FIG. 6.
FIG. 6.

Plots of the pair distribution functions for different temperatures.

Image of FIG. 7.
FIG. 7.

Determination of diffusion coefficient using Einstein’s relation using Eq. (6) at different simulation temperatures. For each temperature the lowest plot refers to K, the highest to Cl, and the intermediate to the average value.

Image of FIG. 8.
FIG. 8.

Plots of the pair distribution functions for different temperatures.

Image of FIG. 9.
FIG. 9.

Determination of diffusion coefficient employing Einstein’s relation using Eq. (6) at different simulation temperatures. For the two lowest temperature, the lowest plot refers to Na, the highest to Cl, and the intermediate to the average value, and for the higher temperature, the lowest plot refer to Cl and the highest to Na.

Tables

Generic image for table
Table I.

Melting points and simulation temperatures (K) for the alkali halides KCl and NaCl.

Generic image for table
Table II.

Summary of the information on the simulated trajectories for KCl. Average values are given in brackets, standard deviations are denoted with .

Generic image for table
Table III.

Maximum intensities and their positions (in Å) of the pair distribution functions in solid KCl ( and ) and in the melt ( and ).

Generic image for table
Table IV.

Diffusion coefficients (in ) for the two molten salts KCl and NaCl at three different simulation temperatures.

Generic image for table
Table V.

Maximum intensities and their positions (in angstrom) of the pair distribution functions in solid NaCl ( and ) and in the melt ( and ).

Loading

Article metrics loading...

/content/aip/journal/jcp/123/13/10.1063/1.2038888
2005-10-05
2014-04-19
Loading

Full text loading...

This is a required field
Please enter a valid email address
752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Density-functional-based molecular-dynamics simulations of molten salts
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/13/10.1063/1.2038888
10.1063/1.2038888
SEARCH_EXPAND_ITEM