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Surface Segregation Energies of BCC Binaries from Ab Initio and Quantum Approximate CalculationsWe compare dilute-limit segregation energies for selected BCC transition metal binaries computed using ab initio and quantum approximate energy method. Ab initio calculations are carried out using the CASTEP plane-wave pseudopotential computer code, while quantum approximate results are computed using the Bozzolo-Ferrante-Smith (BFS) method with the most recent parameterization. Quantum approximate segregation energies are computed with and without atomistic relaxation. The ab initio calculations are performed without relaxation for the most part, but predicted relaxations from quantum approximate calculations are used in selected cases to compute approximate relaxed ab initio segregation energies. Results are discussed within the context of segregation models driven by strain and bond-breaking effects. We compare our results with other quantum approximate and ab initio theoretical work, and available experimental results.
Document ID
20050207392
Acquisition Source
Glenn Research Center
Document Type
Conference Paper
Authors
Good, Brian S.
(NASA Glenn Research Center Cleveland, OH, United States)
Date Acquired
August 23, 2013
Publication Date
January 1, 2003
Subject Category
Metals And Metallic Materials
Meeting Information
Meeting: Materials Research Society Fall Meeting
Location: Boston, MA
Country: United States
Start Date: December 1, 2003
Sponsors: Materials Research Society
Funding Number(s)
WBS: WBS 22-708-31-02
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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