First-principles study on the structure, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds

The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardn...

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Bibliographic Details
Published in:Journal of solid state chemistry 2013-11, Vol.207
Main Authors: Pan, Y., Zheng, W.T., Guan, W.M., Zhang, K.H., Fan, X.F.
Format: Article
Language:English
Subjects:
CHEMICAL BONDS
CHROMIUM BORIDES
DEFORMATION
ELASTICITY
ELECTRONIC STRUCTURE
HARDNESS
MATERIALS SCIENCE
OSMIUM COMPOUNDS
YOUNG MODULUS
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Summary:The structural formation, elastic properties, hardness and electronic structure of TMB{sub 4} (TM=Cr, Re, Ru and Os) compounds are investigated using first-principles approach. The value of C{sub 22} for these compounds is almost two times bigger than the C{sub 11} and C{sub 33}. The intrinsic hardness, shear modulus and Young's modulus are calculated to be in a sequence of CrB{sub 4}>ReB{sub 4}>RuB{sub 4}>OsB{sub 4}, and the Poisson's ratio and B/G ratio of TMB{sub 4} follow the order of CrB{sub 4}OsB{sub 4}. • The trend of hardness for TMB{sub 4} is consistent with the variation of elastic modulus. • The C{sub 22} value of TMB{sub 4} is bigger than that of C{sub 11} and C{sub 33}. • The high hardness of TMB{sub 4} is originated from the B–B bonds cage.
ISSN:0022-4596
1095-726X
DOI:10.1016/J.JSSC.2013.09.012