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Pressure induced structural phase transformation in TiN: A first-principles study
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10.1063/1.4798591
/content/aip/journal/jap/113/13/10.1063/1.4798591
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/13/10.1063/1.4798591

Figures

Image of FIG. 1.
FIG. 1.

(a) Total energy as a function of volume and (b) enthalpy as function of pressure for NaCl and CsCl structures of TiN.

Image of FIG. 2.
FIG. 2.

(a) Energy as a function of lattice parameter a, for different c/a ratios varying from 1.00 to 3.00. (b) Minimum energy as a function of optimized lattice parameter a, for different c/a ratios varying from 1.00 to 3.00.

Image of FIG. 3.
FIG. 3.

Stresses along (a) x (equal to that along y-direction) and (b) z-directions, as a function of optimized lattice parameter a, for different c/a ratios varying from 1.00 to 3.00.

Image of FIG. 4.
FIG. 4.

Phonon dispersion curves of TiN for (a) NaCl and (b) CsCl structures.

Image of FIG. 5.
FIG. 5.

(a) Distorted structure-1 and (b) its phonon dispersion curve.

Image of FIG. 6.
FIG. 6.

(a) Distorted structure-2 and (b) its phonon dispersion curve.

Image of FIG. 7.
FIG. 7.

Phonon dispersion curve of TiN in CsCl structure at pressures of (a) 0, (b) 14, (c) 36, (d) 63, and (e) 99 GPa.

Image of FIG. 8.
FIG. 8.

Electronic structure of TiN in (a) NaCl and (b) CsCl structures. The Fermi level is set at zero energy.

Image of FIG. 9.
FIG. 9.

Calculated DOS of TiN in (a) NaCl and (b) CsCl structures. The Fermi level is set at zero energy and marked by a vertical line.

Tables

Generic image for table
Table I.

Calculated lattice constants, bulk moduli, and critical pressures of transformation between the two structures of TiN using DFT calculations based on GGA and LDA.

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/content/aip/journal/jap/113/13/10.1063/1.4798591
2013-04-03
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Pressure induced structural phase transformation in TiN: A first-principles study
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/13/10.1063/1.4798591
10.1063/1.4798591
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