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First-principles calculation on adhesions of Ni/Al2O3 and Ni/ZrO2 interfaces

✍ Scribed by Xiaoping Han; Yao Zhang; Huibin Xu


Publisher
Elsevier Science
Year
2003
Tongue
English
Weight
173 KB
Volume
378
Category
Article
ISSN
0009-2614

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✦ Synopsis


The effects of S impurities, both interstitial and substitutional, on adhesions at Al 2 O 3 /Ni and ZrO 2 /Ni interfaces were investigated with the first-principles method. The effects of S impurities on the adhesion of the Ni/Al 2 O 3 interfaces are quite obvious, and changes in equilibrium adhesive energies evidently range with the type of impurities. The effects of S impurities on the adhesion of the Ni/ZrO 2 interface are very slight. For the two interfaces considered, both interstitial and substitutional S impurities will increase their equilibrium interfacial distances.


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