|About this Abstract
||2017 TMS Annual Meeting & Exhibition
||Computational Materials Discovery and Optimization – From Bulk to Materials Interfaces and 2D Materials
||Predicting Raman Spectrum of Boron Carbide Polymorphs Using Density Functional Theory
||Ghatu Subhash, Cody Kunka, Amnaya Awasti
|On-Site Speaker (Planned)
The extraordinary properties (high strength and high hardness) of boron carbide originate from the collection of polymorphs that comprise fabricated samples. However, it suffers from amorphization, a pressure-induced phenomena that causes catastrophic loss in crystallinity and strength. To mitigate this deleterious phenomenon, we have adopted a combined computational and experimental approach in which we have defined new groups of equivalent polymorphs based on quantum-mechanical simulations. Raman spectra were developed using density functional perturbation theory and the trends in lattice parameters, total energy, and Raman spectra are explained in terms of the unique covalent-bonding environments of boron-carbide polymorphs. The presentation will address Raman spectra, polymorphism, cage-space in the crystal structure, influence of grain size and design issues relevant to fabrication of amorphization-resistant, superhard boron carbide.
||Definite: None Selected