First-principles structural design of superhard material of ZrB4.

  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},
  volume={15 48},
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

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

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

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