Atomistic Modeling of Multicomponent Systems
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Basic and Applied Research: Section I
Atomistic Modeling of Multicomponent Systems G. Bozzolo and J.E. Garce´ s
(Submitted October 12, 2006) The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations in otherwise rigorous theoretical schemes. Several quantum approximate methods have been introduced through the years, bringing new opportunities for the efficient understanding of complex multicomponent alloys at the atomic level. As a promising example of the role that these methods might have in the development of complex systems, in this work we discuss the Bozzolo-Ferrante-Smith (BFS) method for alloys and its application to a variety of multicomponent systems for a detailed analysis of their defect and phase structure and their properties. Examples include the study of the phase structure of new Ru-rich Ni-base superalloys, the role of multiple alloying additions in high temperature intermetallic alloys, and interfacial phenomena in nuclear materials, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of complex systems.
Keywords
computational statistics, first principles, interdiffusion, intermetallics, metallic alloys, modeling, Monte Carlo simulations
1. Introduction Nearly all advanced engineering materials include a number of alloying additions, each with a specific purpose. While the desired goals might differ for different materials, similar obstacles are found in every other case, leading to the need of not only understanding the individual role that each addition could have in the original system, but also the interactions between them and how they affect, change, and sometimes invalidate, their original purpose. Taking, for example, Ni-base superalloys, certain elements are added to promote the precipitation of the c0 fcc ordered phase. Others are added to solid-solution strengthen either the matrix phase or the c0 phase. Still other elements are used to enhance interfacial or grain boundary strength, and other additions are intended to promote superior environmental This article was presented at the Multi-Component Alloy Thermodynamics Symposium sponsored by the Alloy Phase Committee of the joint EMPMD/SMD of The Minerals, Metals, and Materials Society (TMS), held in San Antonio, Texas, March 12-16, 2006, to honor the 2006 William Hume-Rothery Award recipient, Professor W. Alan Oates of the University of Salford, UK. The symposium was organized by Y. Austin Chang of the University of Wisconsin, Madison, WI, Patrice Turchi of the Lawrence Livermore National Laboratory, Livermore, CA, and Rainer Schmid-Fetzer of the Technische Universitat Clausthal, Clauthal-Zellerfeld, Germany. G. Bozzolo, Ohio Aerospace Institute, 22800 Cedar Point Rd, Cleveland, OH 44142, USA; G. Bozzolo, NASA Glenn Research Center, Cleveland, OH 44135, USA; J.E. Garce´s, Centro Ato´mico Bariloche, CNEA, Bariloche 8400, Argentina. Contact e-mail: [email protected]
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