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Title: Elastic anisotropy and shear-induced atomistic deformation of tetragonal silicon carbon nitride

First-principles calculations are employed to provide a fundamental understanding of the structural features, elastic anisotropy, shear-induced atomistic deformation behaviors, and its electronic origin of the recently proposed superhard t-SiCN. According to the dependences of the elastic modulus on different crystal directions, the t-SiCN exhibits a well-pronounced elastic anisotropy which may impose certain limitations and restrictions on its applications. The further mechanical calculations demonstrated that t-SiCN shows lower elastic moduli and ideal shear strength than those of typical hard substances of TiN and TiC, suggesting that it cannot be intrinsically superhard as claimed in the recent works. We find that the failure modes of t-SiCN at the atomic level during shear deformation can be attributed to the breaking of C-C bonds through the bonding evolution and electronic localization analyses.
Authors:
 [1] ; ; ;  [2] ;  [3]
  1. College of Chemistry and Chemical Engineering, Baoji University of Arts and Sciences, Baoji 721013 (China)
  2. Department of Physics and Information Technology, Baoji University of Arts and Sciences, Baoji 721016 (China)
  3. School of Physics and Optoelectronic Engineering, Xidian University, Xi'an 710071 (China)
Publication Date:
OSTI Identifier:
22308718
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 2; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ANISOTROPY; BONDING; CARBON NITRIDES; CRYSTALS; DEFORMATION; EVOLUTION; FAILURES; SHEAR PROPERTIES; SILICON NITRIDES; TITANIUM CARBIDES; TITANIUM NITRIDES