Quantum chemistry and atomistic simulations of solid nitrides

The present thesis covers, at first, the binary nitrides of the the 3d transition metals. Based on their electronic band structures and bonding analyses for the sodium chloride as well as the zinc blend structure type it is then determined why the early nitrides crystallize in the NaCl structure while Fe- and Co-nitride adopt the ZnS structure. Thereafter all stoichiometrically well-defined iron nitrides are theoretically investigated, in particular with respect to the influence of the nitrogen content. The second part of the thesis deals with the development of a computer program for atomistic simulations of crystals and related systems. The potential approach is based on crystal-chemical principles such as the bond length-bond strength relationship by Brown and Altermatt and the universal bonding energy relationship by Rose et al. The resulting analytical forms of the potentials are very facile, allowing for parameterizations based on ground state properties of simple materials (elements, binary compounds). Metals and alloys as well as ionic compounds such as NaCl and AlN are successfully simulated. Finally, the sputtering process of aluminum nitride on an iron target is modeled.

Grantor dc:publisher

Publikationsserver der RWTH Aachen University

Year dc:date

2000

Author dc:creator

• Eck, Bernhard

Contributors dc:contributor

• Dronskowski, Richard

• info:eu-repo/classification/ddc/540
• Chemie
• Übergangsmetallnitride
• Molekulardynamik
• LMTO-Methode

Statement dc:rights

• info:eu-repo/semantics/openAccess

Language dc:language

eng

Identifier

https://publications.rwth-aachen.de/search?p=id:%22RWTH-CONV-118515%22

OAI record oai:identifier

https://publications.rwth-aachen.de/oai2d?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Apublications.rwth-aachen.de%3A56408