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Publication Citation: The Pre-Wetting Transition at Anti-Phase Boundaries: An Atomistic Modeling Study of Ni(sub 3)Al

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Author(s): Chandler A. Becker; Yuri Mishin; William J. Boettinger;
Title: The Pre-Wetting Transition at Anti-Phase Boundaries: An Atomistic Modeling Study of Ni(sub 3)Al
Published: June 11, 2008
Abstract: Using an embedded-atom model for NiAl alloys, we have examined interfacial properties of the Ni/Ni(sub3)Al system, concentrating on properties of the anti-phase boundaries. These interfaces between gamma prime phases can undergo a pre-wetting transition as the region of the anti-phase boundaries disorder and then transform into a metastable gamma phase. To understand more about this transition, we have performed detailed thermodynamic, compositional, and structural analysis of this system using semi-grand canonical Monte-Carlo simulations, with particular interest on composition profiles and segregation, and we will discuss our studies in the context of previous treatments of these interfaces.
Citation: Journal of Materials Science
Volume: 43
Issue: 11
Pages: pp. 3873 - 3880
Keywords: antiphase boundaries;computer modeling;interatomic potential;intermetallic compounds;planar faults;pre-wetting
Research Areas:
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