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Strengthening boron carbide by doping Si into grain boundaries

Shen, Yidi and Yang, Moon Young and Goddard, William A., III and An, Qi (2022) Strengthening boron carbide by doping Si into grain boundaries. Journal of the American Ceramic Society, 105 (5). pp. 2978-2989. ISSN 0002-7820. doi:10.1111/jace.18028.

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Grain boundaries, ubiquitous in real materials, play an important role in the mechanical properties of ceramics. Using boron carbide as a typical superhard but brittle material under hypervelocity impact, we report atomistic reactive molecular dynamics simulations using the ReaxFF reactive force field fitted to quantum mechanics to examine grain-boundary engineering strategies aimed at improving the mechanical properties. In particular, we examine the dynamical mechanical response of two grain-boundary models with or without doped Si as a function of finite shear deformation. Our simulations show that doping Si into the grain boundary significantly increases the shear strength and stress threshold for amorphization and failure for both grain-boundary structures. These results provide validation of our suggestions that Si doping provides a promising approach to mitigate amorphous band formation and failure in superhard boron carbide.

Item Type:Article
Related URLs:
URLURL TypeDescription
Yang, Moon Young0000-0003-4436-8010
Goddard, William A., III0000-0003-0097-5716
An, Qi0000-0003-4838-6232
Additional Information:© 2021 The American Ceramic Society. Issue Online: 09 March 2022; Version of Record online: 22 July 2021; Accepted manuscript online: 13 July 2021; Manuscript accepted: 04 July 2021; Manuscript revised: 24 June 2021; Manuscript received: 06 May 2021. Y.D. and Q. A. were supported by the National Science Foundation with funding number CMMI-1727428. M.Y. and W.A.G. were supported by the Materials in Extreme Dynamic Environments (MEDE) program (ARL W911NF-12-2-0022).
Funding AgencyGrant Number
Army Research LaboratoryW911NF-12-2-0022
Subject Keywords:amorphous; atomistic simulation; boron carbide; dopants/doping; grain boundaries
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Other Numbering System NameOther Numbering System ID
Issue or Number:5
Record Number:CaltechAUTHORS:20210722-172628794
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Official Citation:Shen, Y, Yang, MY, Goddard, WA, An, Q. Strengthening boron carbide by doping Si into grain boundaries. J Am Ceram Soc. 2021; 105: 2978-2989.
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:109979
Deposited By: Tony Diaz
Deposited On:26 Jul 2021 22:36
Last Modified:25 Mar 2022 17:24

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