Insight into the effect of Ge modification on the oxidation of NbSi2 from first-principles calculations
The effect of Ge modification on the oxidation of NbSi2 was performed by using the first-principles method based on Density Functional Theory (DFT). The O2 molecule absorption configurations on the ideal NbSi2 (001) surface with and without Ge substitution was constructed to study the initial oxidat...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Elsevier
2021-08-01
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| Series: | Progress in Natural Science: Materials International |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S1002007121000873 |