An Introduction to the BFS Method and Its Use to Model Binary NiAl Alloys

Since its founding, NASA has been dedicated to the advancement of aeronautics and space science. The NASA Scientific and Technical Information (STI) Program Office plays a key part in helping NASA maintain this important role. The NASA STI Program Office is operated by Langley Research Center, the Lead Center for NASA's scientific and technical information. The NASA STI Program Office provides access to the NASA STI Database, the largest collection of aeronautical and space science STI in the world. The Program Office is also NASA's institutional mechanism for disseminating the results of its research and development activities. These results are published by NASA in the NASA STI Report Series, which includes the following report types: • TECHNICAL PUBLICATION. Reports of completed research or a major significant phase of research that present the results of NASA programs and include extensive data or theoretical analysis. Includes compilations of significant scientific and technical data and information deemed to be of continuing reference value. NASA's counterpart of peer-reviewed formal professional papers but has less stringent limitations on manuscript length and extent of graphic presentations. • TECHNICAL MEMORANDUM. Scientific and technical findings that are preliminary or of specialized interest, e.g., quick release reports, working papers, and bibliographies that contain minimal annotation. Does not contain extensive analysis. • CONTRACTOR REPORT. Scientific and technical findings by NASA-sponsored contractors and grantees. • TECHNICAL TRANSLATION. English-language translations of foreign scientific and technical material pertinent to NASA's mission. Specialized services that complement the STI Program Office's diverse offerings include creating custom thesauri, building customized data bases, organizing and publishing research results. .. even providing videos. Acknowledgments Fruitful discussions with Dr. N. Bozzolo are gratefully acknowledged. C. A. acknowledges partial support from Facultad de Quimica. Computational services by Direccion General de Servicios de Computo Academico are gratefully acknowledged. We would like to thank F. Honecy and P. Abel for their helpful comments and suggestions in preparing this manuscript. SUMMARY We introduce the Bozzolo-Ferrante-Smith (BFS) method for alloys as a computationally efficient tool for aiding in the process of alloy design. An intuitive description of the BFS method is provided, followed by a formal discussion of its implementation. The method is applied to the study of the defect structure of NiAl binary alloys. The groundwork is laid for a detailed progression to higher order NiAl-based alloys linking theoretical calculations and computer simulations based on the BFS method and experimental work validating each …