ELECTRONIC STRUCTURE AND PAIRWISE INTERACTIONS IN SUBSTOICHIOMETRIC TRANSITION METAL CARBIDES AND NITRIDES.
Journal de physique Paris, ISSN: 0302-0738, Vol: 46, Issue: 6, Page: 1001-1015
1985
- 39Citations
- 10Captures
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Article Description
In substoichiometric transition metal carbides and nitrides crystallizing with the NaCl structure, the vacancies, which appear on the metalloid FCC lattice only, may order under some conditions. We show here that the ordering energy of these compounds can be expanded in terms of pairwise interactions calculated from the electronic structure of the disordered state and that this expansion can be limited to a good accuracy to first and second neighbours. From these calculated pair interactions we then derive a theoretical (V//1, V//2) diagram in which the domains of existence of ordered carbides and nitrides are well separated; more precisely carbides exist in the region (V//2 greater than 0, V//2 VM GT TH V//1) whereas nitrides are found for (V//1 APP GRTH V//2, V//1 greater than 0), in fair agreement with experiments.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=0022082609&origin=inward; http://dx.doi.org/10.1051/jphys:019850046060100100; http://www.edpsciences.org/10.1051/jphys:019850046060100100; http://jphys.journaldephysique.org/10.1051/jphys:019850046060100100/pdf; http://dx.doi.org/10.1051/jphys%3A019850046060100100; https://dx.doi.org/10.1051/jphys%3A019850046060100100; https://jphys.journaldephysique.org/articles/jphys/abs/1985/06/jphys_1985__46_6_1001_0/jphys_1985__46_6_1001_0.html
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