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Analysis of the Defect Structure of B2 Feal AlloysThe Bozzolo, Ferrante and Smith (BFS) method for alloys is applied to the study of the defect structure of B2 FeAI alloys. First-principles Linear Muffin Tin Orbital calculations are used to determine the input parameters to the BFS method used in this work. The calculations successfully determine the phase field of the B2 structure, as well as the dependence with composition of the lattice parameter. Finally, the method is used to perform 'static' simulations where instead of determining the ground state configuration of the alloy with a certain concentration of vacancies, a large number of candidate ordered structures are studied and compared, in order to determine not only the lowest energy configurations but other possible metastable states as well. The results provide a description of the defect structure consistent with available experimental data. The simplicity of the BFS method also allows for a simple explanation of some of the essential features found in the concentration dependence of the heat of formation, lattice parameter and the defect structure.
Document ID
19960008149
Acquisition Source
Headquarters
Document Type
Technical Memorandum (TM)
Authors
Bozzolo, Guillermo (Analex Corp. Brook Park, OH., United States)
Ferrante, John (NASA Lewis Research Center Cleveland, OH, United States)
Noebe, Ronald D. (NASA Lewis Research Center Cleveland, OH, United States)
Amador, Carlos (Universidad Nacional Autonoma de Mexico Mexico City, Mexico)
Date Acquired
September 6, 2013
Publication Date
October 1, 1995
Subject Category
Metallic Materials
Report/Patent Number
NIPS-95-06121
NAS 1.15:107079
NASA-TM-107079
E-9954
Accession Number
96N15315
Funding Number(s)
CONTRACT_GRANT: NAS3-25776
PROJECT: RTOP 505-90-53
Distribution Limits
Public
Copyright
Public Use Permitted.

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