| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 7961984 | Computational Materials Science | 2012 | 5 Pages |
Abstract
⺠We simulate the alloying effect of Ru by DMol3 method based on the density functional theory. ⺠We explain the alloying mechanism of Ru in the level of electronic structure. ⺠Mulliken orbital population interprets quantitatively the charge transfer behaviors. ⺠PDOS indicates there is strong interaction between Re and Ru atoms through p-p hybridization.
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Authors
F. Sun, J.X. Zhang, Y. Tian,