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First‐principles study of CrB 4 as a high shear modulus compound
Author(s) -
Xu Hong Bin,
Wang Yuan Xu,
Lo V. C.
Publication year - 2011
Publication title -
physica status solidi (rrl) – rapid research letters
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.786
H-Index - 68
eISSN - 1862-6270
pISSN - 1862-6254
DOI - 10.1002/pssr.201004437
Subject(s) - orthorhombic crystal system , shear modulus , bulk modulus , materials science , boron , modulus , shear (geology) , metal , condensed matter physics , crystallography , chemistry , composite material , metallurgy , crystal structure , physics , organic chemistry
First‐principles calculations were carried out to investigate the synthesized orthorhombic CrB 4 . Our calculations show that the shear modulus of orthorhombic CrB 4 is much higher than that of superhard WB 4 . Moreover, its shear modulus is larger than its bulk modulus. Boron atoms in CrB 4 form a strong covalent cage which dramatically increases its mechanical strength. The calculated elastic constants imply that CrB 4 is elastically stable. The calculated density of states shows that CrB 4 is metallic. The appearance of pesudogap near the Fermi level means that CrB 4 is a stable compound. (© 2011 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)