Teter, David Michael2014-03-142014-03-141998-06-29etd-61798-235814http://hdl.handle.net/10919/40510First--principles electronic structure calculations have been performed to help identify and direct the synthesis of new superhard compounds. An improved figure of merit for hardness is identified and used to show that carbon nitrides are not likely to be harder than diamond.In CopyrightStructure predictionsuperhard materialshigh-pressureDissertationhttp://scholar.lib.vt.edu/theses/available/etd-61798-235814/