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Deformation‐induced bonding evolution of iron tetraboride and its electronic origin
Author(s) -
Zhang Xinyu,
Qin Jiaqian,
Xue Yanan,
Zhang Shiliang,
Jing Qin,
Ma Mingzhen,
Liu Riping
Publication year - 2013
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.201308086
Subject(s) - deformation (meteorology) , materials science , crystallography , composite material , chemistry
First‐principles density functional calculations are employed to provide a fundamental understanding of the structural features, mechanical properties, deformation behaviours and its electronic origin for the new synthesized FeB 4 . The calculated elastic moduli suggest that FeB 4 has a low compressibility, but results of ideal shear strength and theoretical hardness indicate that FeB 4 is a hard material, not a superhard material. We find that the collapse of the unique corrugated B 6 units ring in FeB 4 under deformation is responsible for the failure under tensile and shear deformation based on the calculated charge density distribution and bonding evolution. (© 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)