First-principles structural design of superhard material of ZrB4.

@article{Zhang2013FirstprinciplesSD,
  title={First-principles structural design of superhard material of ZrB4.},
  author={Xinyu Zhang and Jiaqian Qin and Xiaowei Sun and Yanan Xue and Mingzhen Ma and Riping Liu},
  journal={Physical chemistry chemical physics : PCCP},
  year={2013},
  volume={15 48},
  pages={20894-9}
}
Using the first-principles calypso algorithm for crystal structure prediction, we have predicted two orthorhombic Cmcm and Amm2 structures of ZrB4, which are energetically much superior to the previously proposed WB4-, CrB4-, and MoB4-type structures and stable against decompression into a mixture of Zr and B at ambient pressure. The two orthorhombic structures consist of a hexagonal B ring and ZrB12 units connected by edges and one hexagonal B ring in Cmcm and Amm2 structure, respectively. The… CONTINUE READING

From This Paper

Topics from this paper.

References

Publications referenced by this paper.

Shaternik, in Boron Rich Solids Sensors, Ultra High Temperature Ceramics, Thermoelectrics, Armor

M. Belogolovskii, V. I. Felner
NATO Science Peace S., • 2011

Similar Papers

Loading similar papers…