Award Abstract # 1727428
Modeling and Design of Enhanced Strength and Ductility Through Grain Boundary Engineering--A Study of Boron Carbide Based Superhard Materials

NSF Org: CMMI
Division of Civil, Mechanical, and Manufacturing Innovation
Recipient: BOARD OF REGENTS OF THE NEVADA SYSTEM OF HIGHER ED
Initial Amendment Date: July 14, 2017
Latest Amendment Date: July 29, 2019
Award Number: 1727428
Award Instrument: Standard Grant
Program Manager: Lucy T. Zhang
CMMI
 Division of Civil, Mechanical, and Manufacturing Innovation
ENG
 Directorate for Engineering
Start Date: August 1, 2017
End Date: July 31, 2022 (Estimated)
Total Intended Award Amount: $476,409.00
Total Awarded Amount to Date: $481,279.00
Funds Obligated to Date: FY 2017 = $476,409.00
FY 2019 = $4,870.00
History of Investigator:
  • Qi An (Principal Investigator)
    qan@iastate.edu
  • Lei Cao (Co-Principal Investigator)
Recipient Sponsored Research Office: Board of Regents, NSHE, obo University of Nevada, Reno
1664 N VIRGINIA ST # 285
RENO
NV  US  89557-0001
(775)784-4040
Sponsor Congressional District: 02
Primary Place of Performance: Board of Regents, NSHE, obo University of Nevada, Reno
1664 N. Virginia Street
Reno
NV  US  89557-0001
Primary Place of Performance
Congressional District:
02
Unique Entity Identifier (UEI): WLDGTNCFFJZ3
Parent UEI: WLDGTNCFFJZ3
NSF Program(s): Mechanics of Materials and Str,
Special Initiatives
Primary Program Source: 01001718DB NSF RESEARCH & RELATED ACTIVIT
01001920DB NSF RESEARCH & RELATED ACTIVIT
Program Reference Code(s): 024E, 9161, 027E, 013E, 9263, 022E
Program Element Code(s): 163000, 164200
Award Agency Code: 4900
Fund Agency Code: 4900
Assistance Listing Number(s): 47.041

ABSTRACT

Strength refers to a material's ability to withstand failure or yield, while ductility is its ability to permanently deform without fracture. Many important engineering applications require high strength and yet ductile materials, such as in cutting tools, body armor for soldiers, and manufacturing process. One promising candidate is boron carbide, a so-called superhard ceramic names so because of its strength; however, it has low ductility. In poly-crystalline materials, the strength and ductility are commonly associated with microstructural features at the lower length scales (micrometers and below). There is a significant knowledge gap regarding the impact of microstructure on the strength and ductility of superhard ceramics. This project is directed towards the study of the physical mechanisms that underlie the relationships between microstructure, and strength and ductility of boron carbide based materials using computational modeling and simulations. The project will also establish design principles based on the knowledge gained for the development of new boron carbide based materials with enhanced strength and ductility. The design strategies will be extendable to a variety of other superhard materials, such as borides, carbides, and diamond. The research will be integrated into both undergraduate and graduate education, as well as outreach activities for local high school students. The research project will also target the participation of women and under-represented minority students in science, technology, engineering, and math disciplines.

The research objective of this project is to illustrate how microstructure determines the deformation and mechanical processes in boron carbide based materials. The research team will apply a multiscale approach coupling atomistic modeling and the mesoscale phase field method to (1) investigate the impact of grain boundaries on mechanical properties, deformation, and failure mechanisms of boron carbide; and (2) establish the design principles to enhance the strength and ductility of boron carbide through engineering of grain boundary properties with microalloying. The research will make original contributions in elucidating the origins of the strength and ductility of polycrystalline superhard ceramics under realistic conditions. The materials design principles will be applied to inspire experimental synthesis of stronger and tougher boron carbide based materials for commercial applications.

PUBLICATIONS PRODUCED AS A RESULT OF THIS RESEARCH

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(Showing: 1 - 10 of 35)
An, Qi "Mitigating amorphization in superhard boron carbide by microalloying-induced stacking fault formation" Physical Review Materials , v.5 , 2021 https://doi.org/10.1103/PhysRevMaterials.5.103602 Citation Details
An, Qi and Li, Guodong "Shear-induced mechanical failure of Ga2O3 from quantum mechanics simu" Physical Review B , v.96 , 2017 10.1103/PhysRevB.96.144113 Citation Details
Chakraborty, Pranay and Ma, Tengfei and Cui, Yinan and Hunter, Abigail and Cao, Lei "Elastic interaction-induced anisotropic growth of dislocation loop arrays" Journal of Materials Research , v.36 , 2021 https://doi.org/10.1557/s43578-021-00305-3 Citation Details
Chakraborty, Pranay and Xiong, Guoping and Cao, Lei and Wang, Yan "Lattice thermal transport in superhard hexagonal diamond and wurtzite boron nitride: A comparative study with cubic diamond and cubic boron nitride" Carbon , v.139 , 2018 10.1016/j.carbon.2018.06.025 Citation Details
Fuller, Jon and An, Qi "Room-Temperature Plastic Deformation in Diamond Nanopillars" Matter , v.2 , 2020 10.1016/j.matt.2020.04.003 Citation Details
Guo, Dezhou and An, Qi "Transgranular amorphous shear band formation in polycrystalline boron carbide" International Journal of Plasticity , 2019 10.1016/j.ijplas.2019.06.004 Citation Details
Guo, Dezhou and Song, Shuangxi and Luo, Ruichun and Goddard, William A. and Chen, Mingwei and Reddy, Kolan Madhav and An, Qi "Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide" Physical Review Letters , v.121 , 2018 10.1103/PhysRevLett.121.145504 Citation Details
He, Yi and Shen, Yidi and Tang, Bin and An, Qi "ElectronHole Excitation Induced Softening in Boron Carbide-Based Superhard Materials" ACS Applied Materials & Interfaces , v.14 , 2022 https://doi.org/10.1021/acsami.2c05528 Citation Details
He, Yi and Shen, Yidi and Tang, Bin and An, Qi "Enhanced strength and ductility of superhard boron carbide through injecting electrons" Journal of the European Ceramic Society , v.40 , 2020 https://doi.org/10.1016/j.jeurceramsoc.2020.06.004 Citation Details
He, Yi and Shen, Yidi and Tang, Bin and An, Qi "Strengthening boron carbide through lithium dopant" Journal of the American Ceramic Society , v.103 , 2019 https://doi.org/10.1111/jace.16889 Citation Details
Kunka, Cody and An, Qi and Rudawski, Nicholas and Subhash, Ghatu and Zheng, James and Halls, Virginia and Singh, Jogender "Nanotwinning and amorphization of boron suboxide" Acta Materialia , v.147 , 2018 10.1016/j.actamat.2018.01.048 Citation Details
(Showing: 1 - 10 of 35)

PROJECT OUTCOMES REPORT

Disclaimer

This Project Outcomes Report for the General Public is displayed verbatim as submitted by the Principal Investigator (PI) for this award. Any opinions, findings, and conclusions or recommendations expressed in this Report are those of the PI and do not necessarily reflect the views of the National Science Foundation; NSF has not approved or endorsed its content.

In this project, the PI and Co-PI developed a multiscale approach coupling density functional theory, atomistic modeling, and the mesoscale phase field method. Then we applied this approach to illustrate the impact of grain boundaries on mechanical properties, deformation, and failure mechanisms of boron carbide, a promising superhard material with a low density and excellent impact resistance. Through the research activities in this project, we first identified that the major failure mechanism of polycrystalline boron carbide involves the local amorphization along grain boundaries and the penetration of amorphization into interior grains. Then we established a couple of design principles to enhance the ductility of boron carbide through the engineering of grain boundary properties. The first design principle is to decrease the grain size to nanoscale grains to promote the sliding between grains and suppress the penetration of amorphization into interior grains. The second approach is to increase the boron concentration in boron carbide so that amorphization nucleation is delayed. The third approach is to micro-alloy silicon into boron carbide so that the grain boundary properties are modified and the local amorphization is suppressed. With the support of this award, the PI and Co-PI have published about thirty-five papers in decent scientific journals.          

Enhancing the toughness and ductility of superhard boron carbide can significantly extend its engineering applications to extreme environments such as high temperature, high pressure, and highly corrosive conditions. The materials design principles established in this project provide the fundamental theoretical basis for future experimental synthesis and characterization of tougher boron carbide based materials. Through this project, the multiscale computational framework has been developed and can be effectively extended to a variety of other important superhard materials such as carbide, boride, and diamond.

The research outcomes from this project have been integrated into undergraduate-level and graduate-level courses. In this project, we have trained next-generation scientists, engineers, and skilled technical workers within the field of mechanics of materials and structures. Particularly, several minority students in science, technology, engineering, and math disciplines have participated in this research project and trained well for their future academic and industrial careers. With the support of this award, two graduate students have obtained Ph.D degree and one graduate student has obtained MS degree from University of Nevada, Reno. 

 


Last Modified: 08/07/2022
Modified by: Qi An

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