Journal of Materials Science

, Volume 43, Issue 11, pp 3873–3880 | Cite as

The pre-wetting transition at antiphase boundaries: an atomistic modeling study of Ni3Al

  • Chandler Amiss Becker
  • Yuri Mishin
  • William J. Boettinger
Intergranular and Interphase Boundaries in Materials


Using an embedded-atom model for Ni–Al alloys, we have examined interfacial properties of the Ni/Ni3Al system, concentrating on properties of the antiphase boundaries. These interfaces between domains of the γ′ phase can undergo a pre-wetting transition as the region of the antiphase boundaries disorders and then transforms into a metastable γ phase. In order to understand more about this transition, we have performed detailed thermodynamic, compositional, and structural analyses of this system using semi-grand canonical Monte-Carlo simulations, with particular interest in composition profiles and segregation. We will discuss our studies in the context of previous treatments of these interfaces.


Ni3Al Bulk Composition Antiphase Boundary Cluster Variation Method Simulation Block 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.



C. B. would like to thank the NIST-NRC postdoctoral research associateship program for research support and J. E. Guyer for helpful discussions. Y. M. acknowledges the support of the U. S. Department of Energy, Office of Basic Energy Sciences.


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Copyright information

© Springer Science+Business Media, LLC 2008

Authors and Affiliations

  • Chandler Amiss Becker
    • 1
  • Yuri Mishin
    • 2
  • William J. Boettinger
    • 1
  1. 1.Metallurgy DivisionNational Institute of Standards and TechnologyGaithersburgUSA
  2. 2.Physics DepartmentGeorge Mason UniversityFairfaxUSA

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