Computational Alchemy: The Rational Design of New Superhard Materials

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.

Name thesis:degree_name

Ph. D.

Level thesis:degree_level

doctoral

Discipline thesis:degree_discipline

Materials Science and Engineering

Department dc:contributor.department

Materials Science and Engineering

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

1998

Author dc:creator

• Teter, David Michael

Chair dc:contributor.committeechair

• Gibbs, Gerald V.

Committee members dc:contributor.committeemember

• Prewitt, C. T.
• Cox, David F.
• Curtin, William A. Jr.
• Boisen, Monte B. Jr.

• Structure prediction
• superhard materials
• high-pressure

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

etd-61798-235814

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/40510