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Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain
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10.1063/1.2185834
/content/aip/journal/jap/99/6/10.1063/1.2185834
http://aip.metastore.ingenta.com/content/aip/journal/jap/99/6/10.1063/1.2185834

Figures

Image of FIG. 1.
FIG. 1.

The local quasiharmonic model.

Image of FIG. 2.
FIG. 2.

Atom configuration and numbering for a center atom .

Image of FIG. 3.
FIG. 3.

Atom configuration and numbering for a center atom .

Image of FIG. 4.
FIG. 4.

A quadrant of the first Brillouin zone is decomposed into nine tetrahedrons.

Image of FIG. 5.
FIG. 5.

Variation of the lattice parameter with temperature obtained from the LQHM approach, the QHM approach with 64, 216, and 512 atoms, the QHMK approach and MD (MD results are from Ref. 6).

Image of FIG. 6.
FIG. 6.

Variation of the thermal expansion coefficient with temperature obtained from the LQHM approach, the QHM approach with 64, 216, and 512 atoms, the QHMK approach and MD (MD results are from Ref. 6).

Image of FIG. 7.
FIG. 7.

Comparison of the Helmholtz free energy obtained from the LQHM, QHM with 64, 216, and 512 atoms, and the QHMK models with the MD data.

Image of FIG. 8.
FIG. 8.

Comparison of the internal energy obtained from the LQHM, QHM with 64 and 216 atoms, and the QHMK models with the MD data.

Image of FIG. 9.
FIG. 9.

Comparison of the entropy obtained from the LQHM, QHM with 64 and 216 atoms, and the QHMK models with the MD data.

Image of FIG. 10.
FIG. 10.

Comparison of the heat capacity obtained from the LQHM, QHM with 64 and 216 atoms, and the QHMK models with the MD data.

Image of FIG. 11.
FIG. 11.

Variation of the internal energy with temperature for tension (, ) and compression (, ) of a bulk silicon crystal. is the unstrained case.

Image of FIG. 12.
FIG. 12.

Comparison of the internal energy obtained from the QHM model with 512 atoms and the QHMK model for tension (, ) of a bulk silicon crystal. is the unstrained case.

Image of FIG. 13.
FIG. 13.

Variation of the Helmholtz free energy with temperature for tension (, ) and compression (, ) of a bulk silicon crystal. is the unstrained case.

Image of FIG. 14.
FIG. 14.

Variation of entropy with temperature for tension (, ) and compression (, ) of a bulk silicon crystal. is the unstrained case.

Image of FIG. 15.
FIG. 15.

Variation of the heat capacity with temperature for tension (, ) and compression (, ) of a bulk silicon crystal. is the unstrained case.

Image of FIG. 16.
FIG. 16.

Strain effect on the internal energy with shear deformation of , , and .

Image of FIG. 17.
FIG. 17.

Strain effect on the Helmholtz free energy with shear deformation of , , and .

Image of FIG. 18.
FIG. 18.

Strain effect on entropy with shear deformation of , , and .

Image of FIG. 19.
FIG. 19.

Strain effect on the heat capacity with shear deformation of , , and .

Tables

Generic image for table
Table I.

Comparison of the quasiharmonic models.

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/content/aip/journal/jap/99/6/10.1063/1.2185834
2006-03-31
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quasiharmonic models for the calculation of thermodynamic properties of crystalline silicon under strain
http://aip.metastore.ingenta.com/content/aip/journal/jap/99/6/10.1063/1.2185834
10.1063/1.2185834
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