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Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure
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10.1063/1.4817904
/content/aip/journal/jap/114/6/10.1063/1.4817904
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4817904

Figures

Image of FIG. 1.
FIG. 1.

The GGA-calculated normalized primitive cell volume V/V0 as a function of pressure P for c-W3N4.

Image of FIG. 2.
FIG. 2.

The variations of the elastic constants in GGA of c-W3N4 as a function of pressure.

Image of FIG. 3.
FIG. 3.

The relations between the C44-P and the pressure for c-W3N4.

Image of FIG. 4.
FIG. 4.

The thermal expansion versus temperature and pressure for c-W3N4.

Image of FIG. 5.
FIG. 5.

Variation of thermodynamic parameters X (X: Debye temperature or heat capacity) with pressure P. They are normalized by (X-X0)/X0, where Xand X0 are the Debye temperature or heat capacity at any pressure P and zero pressure at the temperatures of 300 and 2273 K.

Image of FIG. 6.
FIG. 6.

The heat capacity of c-W3N4 at various pressures and temperatures.

Tables

Generic image for table
Table I.

The strains used to calculate the elastic constants of c-WN. Inthe second column, all unlisted elements of strain tensors are set to zero.

Generic image for table
Table II.

Our GGA- and LDA-calculated lattice constants (in Å), bulk moduli (in GPa), pressure derivative of bulk modulus ′, elastic constants (in GPa), bulk modulus (in GPa), shear modulus (in GPa), Young's modulus (in GPa), Poisson's ratio , and of c-WN at zero pressure, compared with experimental and other calculated results.

Generic image for table
Table III.

The GGA-calculated elastic modulus (all in GPa) of c-WN under pressure (in GPa).

Generic image for table
Table IV.

The calculated aggregate acoustic velocities (in km/s), the Debye temperature (in K) and the anisotropy factors Δ Δ over a wide range of pressures (in GPa).

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/content/aip/journal/jap/114/6/10.1063/1.4817904
2013-08-12
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical calculations for structural, elastic, and thermodynamic properties of c-W3N4 under high pressure
http://aip.metastore.ingenta.com/content/aip/journal/jap/114/6/10.1063/1.4817904
10.1063/1.4817904
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