Intrinsic hardness of boron carbide: Influence of polymorphism and stoichiometry
Abstract
Boron carbide comprises of polymorphs that differ in crystallographic arrangement and stoichiometry. Consequently, specimens extracted from the same batch can exhibit variability in mechanical properties depending on the constituent mixture of polymorphs. In this work, density functional theory simulations and estimates from three models (bond resistance model, bond strength model, and electronegativity model) are utilized to (i) investigate the influence of polymorphism and stoichiometry on the intrinsic hardness of boron carbide, (ii) reveal the sensitivity of the estimates to the model used, and (iii) test their conformance to experimental data. The study finds intrinsic hardness of boron carbide to be primarily a function of stoichiometry, with polymorphism having a lower influence. Furthermore, hardness estimates are shown to exhibit substantial sensitivity to the model used, differing by as much as 9 GPa for the same polymorph. Thus, the search for new superhard materials should be guided by more than just one model. Our analysis finds bond resistance model to offer the best conformance to experimental data, indicating that bond length is a much stronger influencer of intrinsic hardness in covalent crystals than coordination numbers and electronegativities of bonding atoms.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Sep 01, 2020
- Source ID
- 10.1111/jace.17420
Entities
People
- Amith Adoor Cheenady
- Amnaya P. Awasthi
- Ghatu Subhash
Organizations
- Army Research Office
- National Science Foundation
- University of Florida