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Ab initio molecular dynamics simulations for thermal equation of state of -type NaCl
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10.1063/1.2832632
/content/aip/journal/jap/103/2/10.1063/1.2832632
http://aip.metastore.ingenta.com/content/aip/journal/jap/103/2/10.1063/1.2832632

Figures

Image of FIG. 1.
FIG. 1.

Pressure-volume data for -type NaCl. The circles and squares denote the volumes from GGA and LDA calculations at . The solid line denotes the pressure-volume curve at based on the experimental data (Ref. 7).

Image of FIG. 2.
FIG. 2.

Deviations of pressures of -type NaCl between the present calculations and the previous EOS. The solid circles denote the differences relative to the previous EOS (Ref. 7) for -type NaCl as a function of . Positive deviations correspond to the previous EOS predicting higher pressures than the present calculations using GGA method.

Image of FIG. 3.
FIG. 3.

Examples of temperature and pressure fluctuations of ab initio molecular dynamics simulation. The dots denote temperature and pressure values at step. The volume was fixed during calculation. The cubic supercell containing 54 atoms was used.

Image of FIG. 4.
FIG. 4.

Pressure-volume data for -type NaCl at . The solid lines denote the volume changes calculated by the GGA and LDA methods. Solid diamonds denote the volumes from experimental study (Ref. 15). Volumes were normalized at .

Image of FIG. 5.
FIG. 5.

Isothermal volume changes of -type NaCl. The solid lines denote the calculated isotherms at temperatures of 300, 1500, .

Tables

Generic image for table
Table I.

Bulk modulus of NaCl. The Birch–Murnaghan equation of state was used to calculate the bulk moduli of -type NaCl. : isothermal bulk modulus; : first pressure deviation of bulk modulus; : volume at ambient pressure.

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Table II.

Comparison of bulk modulus of -type NaCl at . The Birch-Murnaghan equation of state was used to calculate the bulk moduli of -type NaCl of this study.

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Table III.

Comparison of transition pressure of NaCl.

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Table IV.

Thermoelastic parameters of -type NaCl. The reference pressure, subscript , is .

Generic image for table
Table V.

Pressure-temperature-volume table of -type NaCl from this study. Reference volume is from experimental study. (Ref. 25). Unit of pressure is given in GPa.

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/content/aip/journal/jap/103/2/10.1063/1.2832632
2008-01-22
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl
http://aip.metastore.ingenta.com/content/aip/journal/jap/103/2/10.1063/1.2832632
10.1063/1.2832632
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