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An Ab Initio Study of the Effects and Stability of Vacancies, Antisites and Small Radius Atoms (B, C, N and O) in the B2-FeAl Structure

✍ Scribed by Kellou, A.; Grosdidier, Thierry; Aourag, H.


Book ID
120016619
Publisher
Trans Tech Publications, Ltd.
Year
2004
Tongue
English
Weight
254 KB
Volume
233-234
Category
Article
ISSN
1662-9507

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✍ Charles Bock; Mendel Trachtman; Ann Schmiedekamp; Philip George; Tin S. Chin πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 877 KB

An ab initio study of O=N-N=S with full geometry optimization has been carried out to corroborate the presence of an interaction between the terminal atoms in this type of structure, which, in O=N-N=O, apparently stabilizes the cis conformer. Using the unscaled 4-31G basis set with a full set of d f