Atomistic explanation of shear-induced amorphous band formation in boron carbide
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Authors
An, Qi
Goddard III, William A.
Cheng, Tao
Issue Date
2014
Type
Article
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Abstract
Boron carbide (B4C) is very hard, but its applications are hindered by stress-induced amorphous band formation. To explain this behavior, we used density function theory (Perdew-Burke-Ernzerhof flavor) to examine the response to shear along 11 plausible slip systems. We found that the (0111)/<1101> slip system has the lowest shear strength (consistent with previous experimental studies) and that this slip leads to a unique plastic deformation before failure in which a boron-carbon bond between neighboring icosahedral clusters breaks to form a carbon lone pair (Lewis base) on the C within the icosahedron. Further shear then leads this Lewis base C to form a new bond with the Lewis acidic B in the middle of a CBC chain. This then initiates destruction of this icosahedron. The result is the amorphous structure observed experimentally. We suggest how this insight could be used to strengthen B4C.
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Publisher
American Physical Society
License
In Copyright
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ISSN
0031-9007