Citation: WEI Xiao-Ting, ZENG Qing-Feng, ZHANG Qi, FENG Qin-Hao. Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride[J]. Chinese Journal of Inorganic Chemistry, ;2018, 34(3): 427-435. doi: 10.11862/CJIC.2018.080 shu

Crystal Structural Prediction and the Genes of Structure-Property Relationshp for Hafnium Monoboride

WEI Xiao-Ting ^1,2 ,
ZENG Qing-Feng ^1,2,, ,
ZHANG Qi ^1,2 ,
FENG Qin-Hao ^1,2

1.
International Center for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi′an 710072, China
2.
Science and Technology on Thermostructural Composite Materials Laboratory, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi′an 710072, China

Corresponding author: ZENG Qing-Feng, qfzeng@nwpu.edu.cn
Received Date: 28 October 2017
Revised Date: 26 December 2017

Figures(6)

Using the crystal structure prediction software USPEX based on the evolutionary algorithms, structural prediction were performed for searching the real ground state structure of HfB. Under the condition of ground state, two new HfB crystal structures were found (P6m2 and R3m), in which P6m2 structure has the lowest energy than the reported HfB crystal structures (Pnma, Cmcm, I4₁/amd and Fm3m). In these structures, the B atoms represented three different forms, including two-dimensional grapheme (P6m2 and R3m), zig-zag chain (Pnma, Cmcm and I4₁/amd) and isolated atoms (Fm3m), respectively, resulting their significant chemical bonding chara-cteristics, high temperature stability and toughness characteristics difference.
- materials genome,
- crystal structure prediction,
- first-principle,
- hafnium monoboride,
- high-temperature stability
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