• Corpus ID: 211678361

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

@article{Zhang2020TheoreticalSO,
  title={Theoretical study of the pressure-induced structure, phase transition, mechanical and electronic properties in the V-N system},
  author={Jin Zhang and Xinfeng Li and Xiao Dong and Huafeng Dong and Artem R. Oganov},
  journal={arXiv: Materials Science},
  year={2020}
}
Stable compounds in the V-N system are systematically searched and four new high-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 to Pnma-V$_2$N at 96 GPa. Low-temperature tetragonal VN is theoretically proved to belong to space group P$\bar{4}$2m. The estimated… 
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