Communications Project

Document Type:Dissertation
Name:David Michael Teter
Title:Computational Alchemy: The Rational Design of New Superhard Materials
Degree:Doctor of Philosophy.
Department:Materials Engineering Science
Committee Chair: Prof. G.V. Gibbs
Committee Members:Prof. M.B. Boisen
Prof D.F. Cox
Prof. W.A. Curtin
Dr. C.T. Prewitt
Keywords:Structure prediction, superhard materials, high-pressure
Date of defense:June 29, 1998
Availability:Release the entire work for Virginia Tech access only.
After one year release worldwide only with written permission of the student and the advisory committee chair.


First--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.

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