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First principles study of site substitution of ternary elements in NiAl

✍ Scribed by Y. Song; Z.X. Guo; R. Yang; D. Li

Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
152 KB
Volume
49
Category
Article
ISSN
1359-6454

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## Abstract A computational study of diatomic NiAl is reported. Molecular properties evaluated include the equilibrium bond length (__r__~e~), equilibrium stretching frequency (Ο‰~e~), doublet‐quartet energy splitting, and nickel‐aluminum bond strength. Several interesting conclusions have resulted