First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface

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...

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Veröffentlicht in:	Scripta materialia 2010-08, Vol.63 (4), p.391-394
Hauptverfasser:	Sanyal, Suchismita, Waghmare, Umesh V., Subramanian, P.R., Gigliotti, Michael F.X.
Format:	Artikel
Sprache:	eng
Schlagworte:	Bonding Cleavage Density Embrittlement Environment First-principles Intermetallic compounds Intermetallics Mathematical analysis Nickel Nickel aluminides Occupation
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creator	Sanyal, Suchismita Waghmare, Umesh V. Subramanian, P.R. Gigliotti, Michael F.X.
description	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.
doi_str_mv	10.1016/j.scriptamat.2010.04.033
format	Article
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subjects	Bonding Cleavage Density Embrittlement Environment First-principles Intermetallic compounds Intermetallics Mathematical analysis Nickel Nickel aluminides Occupation
title	First-principles understanding of environmental embrittlement of the Ni/Ni3Al interface
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