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Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate CalculationsWe compare dilute-limit heats of segregation for selected BCC transition metal binaries computed using ab initio and quantum approximate energy methods. 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 LMTO-based parameters. Quantum approximate segregation energies are computed with and without atomistic relaxation, while the ab initio calculations are performed without relaxation. Results are discussed within the context of a segregation model driven by strain and bond-breaking effects. We compare our results with full-potential quantum calculations and with available experimental results.
Document ID
20050205655
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, 2004
Subject Category
Metals And Metallic Materials
Meeting Information
Meeting: American Physical Society March Meeting
Location: Montreal
Country: Canada
Start Date: March 21, 2004
End Date: March 25, 2004
Sponsors: American Physical Society
Distribution Limits
Public
Copyright
Work of the US Gov. Public Use Permitted.

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