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Point defect phonons in intermetallics: NiAl~3~ by atomic‐scale simulation by David Tingaud; Rémy Besson is a Engineering article available to read on EtoBox.
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## Abstract Investigating the influence of phonons on the point defect properties of D0~11~ NiAl~3~ by means of an embedded‐atom potential, the present work demonstrates the importance of this factor, responsible for a large enhancement of the amounts of Al intrinsic and Ni interstitial defects, hence a complete change in the expected point defect structure of the compound, with possible consequences on matter diffusion. Moreover, new eigenfrequencies, above the DOS of the perfect crystal, are obtained around isolated Al interstitials and antisites, confirming the role of extra Al‐Al bonds in the rise of upper frequencies, a feature already noted in Ni~3~Al. However, such frequencies are also surprisingly detected in Ni‐rich alloys containing interstitial Ni, which suggests a Ni‐induced stiff coupling of Al atoms. (© 2009 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
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- Author
- David Tingaud; Rémy Besson
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley - V C H Verlag GmbbH & Co.; Wiley (ISSN 1862-6351)
- Published
- 2009
- Language
- EN
- Field
- Engineering (Physical Sciences)