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Phase diagrams of alkali halides using two interaction models: A molecular dynamics and free energy study
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10.1063/1.2423030
/content/aip/journal/jcp/126/2/10.1063/1.2423030
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/2/10.1063/1.2423030

Figures

Image of FIG. 1.
FIG. 1.

Differences of and (relatively to calculated with 1728 ions) as a function of density, for different number of KCl ions. (a) ; (b) .

Image of FIG. 2.
FIG. 2.

Vapor pressure of KCl as a function of temperature.

Image of FIG. 3.
FIG. 3.

(Color) First sketch of KCl phase diagram. Temperatures in K, densities in , pressures in GPa.

Image of FIG. 4.
FIG. 4.

Helmholtz energy of solid KCl as a function of density for isotherms at 1100, 1300, 1500, 1700, and , for 216, 512, and 1000 ions.

Image of FIG. 5.
FIG. 5.

Helmholtz energy of fluid KCl as a function of the density (with 512 ions in the box) over isotherms . Full curve was obtained using Eq. (3). At the used scale, values computed using 216 and 1000 ions are indistinguishable.

Image of FIG. 6.
FIG. 6.

Helmholtz energy of KCl (at density ) as a function of temperature. (full line) from Eq. (4); (circles) from coupling technique.

Image of FIG. 7.
FIG. 7.

Chemical potential of KCl in the solid-liquid coexistence region over isotherms at 1100, 1300, 1500, and as a function of density.

Image of FIG. 8.
FIG. 8.

KCl chemical potential as a function of pressure along different isotherms in the solid-liquid coexistence region. (←) Crossing points of the liquid and solid branches.

Image of FIG. 9.
FIG. 9.

KCl phase diagram using BMH model. (a) and (b) are obtained equating , , and in the two phases: (c) and (d) are obtained equating pressure to zero. Dotted lines are a guide for the eye.

Image of FIG. 10.
FIG. 10.

Fitting of Eqs. (9) and (11) (considering power terms up to and ).

Image of FIG. 11.
FIG. 11.

Transform of diagram 9 by a change of variable to .

Image of FIG. 12.
FIG. 12.

Comparison of the BMH and MWG models for KCl.

Image of FIG. 13.
FIG. 13.

Predicted and experimental values for the NaCl phase diagram.

Tables

Generic image for table
Table I.

Differences between Helmholtz energies of KCl: (a) 216 and 512 ions; (b) 512 and 1000 ions.

Generic image for table
Table II.

Static energy , for KCl, as a function of the number of particles.

Generic image for table
Table III.

Helmholtz energy of KCl as a function of the number of particles, calculated at temperature of and density of .

Generic image for table
Table IV.

Volume change of KCl on melting.

Generic image for table
Table V.

Critical values of temperature (K) and density for two values of .

Generic image for table
Table VI.

Critical temperature (K), density , and pressure (bar) values obtained from Eqs. (11) and (12) (considering powers up to ). The third row contains experimental values (Ref. 39).

Generic image for table
Table VII.

Summary of the BMH model KCl results. Temperature in K, density in , and pressure in bars.

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/content/aip/journal/jcp/126/2/10.1063/1.2423030
2007-01-12
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Phase diagrams of alkali halides using two interaction models: A molecular dynamics and free energy study
http://aip.metastore.ingenta.com/content/aip/journal/jcp/126/2/10.1063/1.2423030
10.1063/1.2423030
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