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Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide

An, Qi and Goddard, William A., III and Cheng, Tao (2014) Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide. Physical Review Letters, 113 (9). Art. No. 095501. ISSN 0031-9007. https://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671

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Abstract

Boron carbide (B_4C) 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 (011 ¯  1 ¯ )/⟨1 ¯ 101⟩ 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 B_4C.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1103/PhysRevLett.113.095501DOIArticle
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.095501PublisherArticle
http://journals.aps.org/prl/abstract/10.1103/PhysRevLett.113.095501#supplementalPublisherSupporting Information
ORCID:
AuthorORCID
An, Qi0000-0003-4838-6232
Goddard, William A., III0000-0003-0097-5716
Cheng, Tao0000-0003-4830-177X
Additional Information:© 2014 American Physical Society. Received 12 May 2014; Published 28 August 2014. This work was supported by the Defense Advanced Research Projects Agency (W31P4Q-13-1-0010, program manager, Judah Goldwasser). In addition some support was provided by the Army Research Laboratory under Cooperative Agreement No.W911NF-12-2-0022. We thank Dr. Wei-Guang Liu at Caltech for the useful discussions.
Funders:
Funding AgencyGrant Number
Defense Advanced Research Projects Agency (DARPA)W31P4Q-13-1-0010
Army Research LaboratoryW911NF-12-2-0022
Other Numbering System:
Other Numbering System NameOther Numbering System ID
WAG1067
Issue or Number:9
Classification Code:PACS: 61.50.Ks; 62.20.M-; 64.70.-p; 82.40.Fp.
Record Number:CaltechAUTHORS:20141007-113611671
Persistent URL:https://resolver.caltech.edu/CaltechAUTHORS:20141007-113611671
Official Citation:An, Q., Goddard, W. A., III, & Cheng, T. (2014). Atomistic Explanation of Shear-Induced Amorphous Band Formation in Boron Carbide. Physical Review Letters, 113(9), 095501.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:50233
Collection:CaltechAUTHORS
Deposited By: Joanne McCole
Deposited On:07 Oct 2014 22:26
Last Modified:03 Oct 2019 07:21

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