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Stable compounds in the V-N system are systematically searched and four newhigh-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$,Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from$\varepsilon$-Fe$_2$N-type V$_2$N (P$\bar{3}$1m) to $\zeta$-Fe$_2$N-type V$_2$N(Pbcn) at 10 GPa and to Fe$_2$C-type V$_2$N (Pnnm) at 59 GPa, then toPnma-V$_2$N at 96 GPa. Low-temperature tetragonal VN is theoretically proved tobelong to space group P$\bar{4}$2m. The estimated Vickers hardnesses andfracture toughness of WC-type VN are around 37 GPa and 4.3-6.1 MPa m$^{1/2}$,respectively. Al$_2$Cu-type VN$_2$ (I4/mcm) with a Vickers hardness of 25-27GPa and fracture toughness of 3.6-6.6 MPa m$^{1/2}$ also shows excellentmechanical properties. Elastic properties of WC-type mononitrides of transitionmetals from IVB group (Ti, Zr and Hf), VB group (V, Nb and Ta) and VIB (Cr, Moand W) are calculated and compared. Both the bond strength and structuralconfiguration determine the mechanical properties of a material.

Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system