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Thermodynamic analysis of the Co–Al–C and Ni–Al–C systems by incorporating ab initio energetic calculations into the CALPHAD approach

✍ Scribed by Hiroshi Ohtani; Maki Yamano; Mitsuhiro Hasebe


Book ID
116332076
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
547 KB
Volume
28
Category
Article
ISSN
0364-5916

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The susceptibility and chemical shielding of CO were determined with regard to the experimental and optimized bond length using coupled Hxtree-Fock calculations with loge gaussian basis sets. The complex Ale/CO was invest&xtcd with respect to the eq:ilibrium geometry and the 13C, "0 and 27Al NMR che