Calculation of grain-boundary segregation in Ni-Cu alloys
- Theoretical Division, Sandia National Laboratories, Livermore, California 94551-0969 (US)
The equilibrium segregation at symmetric twist grain boundaries in Ni-Cu alloys is computed with use of Monte Carlo simulations combined with the Daw-Baskes embedded-atom method. These simulations include both compositional rearrangements and atomic displacements. The boundaries studied are the {Sigma}5, {Sigma}13, and {Sigma}61 (001) symmetric twist boundaries. It is found that Cu segregates to the boundary and that the change in composition is confined to a few atomic layers near the boundary. The degree of segregation was found to be greater for Ni-rich alloys and for large-angle boundaries. The variation of the concentration within the planes parallel to the boundary for a low-angle twist boundary is studied and the variations correlated with the positions of the boundary dislocations.
- OSTI ID:
- 7073884
- Journal Information:
- Physical Review (Section) B: Condensed Matter; (USA), Journal Name: Physical Review (Section) B: Condensed Matter; (USA) Vol. 40:17; ISSN 0163-1829; ISSN PRBMD
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
360102* -- Metals & Alloys-- Structure & Phase Studies
ALLOYS
BOUNDARY CONDITIONS
COPPER ALLOYS
CRYSTAL STRUCTURE
ELECTRONIC STRUCTURE
ENERGY
EQUILIBRIUM
FREE ENERGY
GRAIN BOUNDARIES
MICROSTRUCTURE
MONTE CARLO METHOD
NICKEL ALLOYS
PHYSICAL PROPERTIES
SEGREGATION
SURFACE PROPERTIES
THERMAL EQUILIBRIUM
THERMODYNAMIC PROPERTIES