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Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations
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10.1063/1.3464479
/content/aip/journal/jcp/133/4/10.1063/1.3464479
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3464479

Figures

Image of FIG. 1.
FIG. 1.

(a) Unit cell of the simple cubic cg-N and (b) unit cell of the simple cubic cg-CN.

Image of FIG. 2.
FIG. 2.

Enthalpies as a function of pressure (relative to cg-CN stucture) for proposed CN structures.

Image of FIG. 3.
FIG. 3.

The calculated phonon frequencies of (a) GaSe and (b) b-InS at the ambient pressure.

Image of FIG. 4.
FIG. 4.

The charge density differences of cg-CN in (110) plane.

Image of FIG. 5.
FIG. 5.

The isosurface of the charge density for cg-CN within a supercell.

Image of FIG. 6.
FIG. 6.

Calculated relations (EOS) for cg-CN together with those of diamond, cubic BN, , TaN, and TiN.

Image of FIG. 7.
FIG. 7.

The phonon-dispersion curves for the cg-CN at ambient pressure.

Image of FIG. 8.
FIG. 8.

Total and partial DOSs of cg-CN, the Fermi level is indicated by a vertical dashed line.

Image of FIG. 9.
FIG. 9.

The formation enthalpies of cg-CN and relative to graphite and nitrogen as functions of pressure within the GGA and LDA levels. Lower inset: the formation enthalpies of cg-CN relative to and graphite within the GGA and LDA levels.

Tables

Generic image for table
Table I.

The calculated elastic constants and bulk moduli , as well as equilibrium volumes together with available experimental data and other computational results.

Generic image for table
Table II.

Bond parameters and hardness of the cg-CN compared with the calculated results for diamond and c-BN and transition metal nitrides.

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/content/aip/journal/jcp/133/4/10.1063/1.3464479
2010-07-30
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Cubic gauche-CN: A superhard metallic compound predicted via first-principles calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/4/10.1063/1.3464479
10.1063/1.3464479
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