The GGA-calculated normalized primitive cell volume V/V0 as a function of pressure P for c-W3N4.
The variations of the elastic constants in GGA of c-W3N4 as a function of pressure.
The relations between the C44-P and the pressure for c-W3N4.
The thermal expansion versus temperature and pressure for c-W3N4.
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.
The heat capacity of c-W3N4 at various pressures and temperatures.
The strains used to calculate the elastic constants of c-W3N4. Inthe second column, all unlisted elements of strain tensors are set to zero.
Our GGA- and LDA-calculated lattice constants (in Å), bulk moduli (in GPa), pressure derivative of bulk modulus B0 ′, elastic constants Cij (in GPa), bulk modulus B (in GPa), shear modulus G (in GPa), Young's modulus E (in GPa), Poisson's ratio v, and B/G of c-W3N4 at zero pressure, compared with experimental and other calculated results.
The GGA-calculated elastic modulus (all in GPa) of c-W3N4 under pressure P (in GPa).
The calculated aggregate acoustic velocities (in km/s), the Debye temperature (in K) and the anisotropy factors Δ S 1,Δ S 2 over a wide range of pressures (in GPa).
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