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Electronic Structure and Energy of the Defect-Impurity Complexes in Intermetallic Compund TiAl

✍ Scribed by Wang, Cheng Yong; Liu, S.Y.; Han, L.G.


Book ID
120385250
Publisher
Trans Tech Publications, Ltd.
Year
1996
Tongue
English
Weight
864 KB
Volume
134-135
Category
Article
ISSN
1662-9507

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## Abstract A theoretical approach to the study of both, the energy of a hydrogen impurity in a metal and the metal‐hydrogen impurity interaction is described. The analysis involves the virial and Hellmann Feynman theorems and the Kohn‐Sham formalism. Detailed calculations are performed for the cas