Computational Studies of Physical Properties of Boron Carbide

The overall goal is to provide valuable insight in to the mechanisms and processes that could lead to better engineering the widely used boron carbide which could play an important role in current plight towards greener energy. Carbon distribution in boron carbide, which has been difficult to retrieve from experimental methods, is critical to our understanding of its structure-properties relation. For modeling disorders in boron carbide, we implemented a first principles method based on supercell approach within our G(P,T) package. The supercell approach was applied to boron carbide to determine its carbon distribution. Our results reveal that carbon prefers to occupy the end sites of the 3-atom chain in boron carbide and further carbon atoms will distribute mainly on the equatorial sites with a small percentage on the 3-atom chains and the apex sites. Supercell approach was also applied to study mechanical properties of boron carbide under uniaxial load. We found that uniaxial load can lead to amorphization. Other physical properties of boron carbide were calculated using the G(P,T) package