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Record 14 of 8312
Heats of Segregation of BCC Binaries from ab Initio and Quantum Approximate Calculations
Author and Affiliation:
Good, Brian S.(NASA Glenn Research Center, Cleveland, OH, United States)
Abstract: We 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.
Publication Date: Jan 01, 2004
Document ID:
20050205655
(Acquired Aug 30, 2005)
Subject Category: METALS AND METALLIC MATERIALS
Document Type: Preprint
Meeting Information: American Physical Society March Meeting; 21-25 Mar. 2004; Montreal; Canada
Meeting Sponsor: American Physical Society; United States
Financial Sponsor: NASA Glenn Research Center; Cleveland, OH, United States
Organization Source: NASA Glenn Research Center; Cleveland, OH, United States
Description: 1p; In English
Distribution Limits: Unclassified; Publicly available; Unlimited
Rights: No Copyright
NASA Terms: BODY CENTERED CUBIC LATTICES; BINARY ALLOYS; TRANSITION METALS; HEAT OF DISSOCIATION; APPROXIMATION; THERMAL DISSOCIATION
Availability Source: Other Sources
Availability Notes: Abstract Only
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