Strengthening boron carbide by doping Si into grain boundaries
Abstract
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.
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).Attached Files
Accepted Version - jace.18028.pdf
Supplemental Material - jace18028-sup-0001-supinfo.docx
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Additional details
- Eprint ID
- 109979
- Resolver ID
- CaltechAUTHORS:20210722-172628794
- CMMI-1727428
- NSF
- W911NF-12-2-0022
- Army Research Laboratory
- Created
-
2021-07-26Created from EPrint's datestamp field
- Updated
-
2022-03-25Created from EPrint's last_modified field
- Other Numbering System Name
- WAG
- Other Numbering System Identifier
- 1504