Sanyal, Suchismita ; Waghmare, Umesh V. ; Subramanian, P. R. ; Gigliotti, Michael F. X. (2010) First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface Scripta Materialia, 63 (4). pp. 391-394. ISSN 1359-6462
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Official URL: http://www.sciencedirect.com/science/article/pii/S...
Related URL: http://dx.doi.org/10.1016/j.scriptamat.2010.04.033
Abstract
Using first-principles density functional calculations, we determine effects of environmental embrittlement on Ni/Ni3Al interfaces. We evaluate relative stability of sites for occupation of O, H and N and estimate their effects on cleavage energies. We find that O has the most deleterious effect on interface embrittlement, followed by N and H. Changes in bonding near dopant O arising from its strong ionic character, evident in electron localization function, are responsible for the corresponding large reduction in the cleavage energy.
Item Type: | Article |
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Source: | Copyright of this article belongs to Elsevier Science. |
Keywords: | First-principles; Nickel; Environment; Embrittlement |
ID Code: | 89909 |
Deposited On: | 02 May 2012 13:23 |
Last Modified: | 02 May 2012 13:23 |
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