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Quantum approximate methods for the atomistic modeling of multicomponent alloys

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Applied Computational Materials Modeling

Abstract

This chapter describes the role of quantum approximate methods in the understanding of complex multicomponent alloys at the atomic level. The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations and simplifications in otherwise rigorous theoretical schemes. As a promising example of the role that such approximate methods might have in the development of complex systems, the BFS method for alloys is presented and applied to Ru-rich Ni-base superalloys and also to the NiAl(Ti, Cu) system, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of such complex systems.

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Author information

Authors and Affiliations

  1. Ohio Aerospace Institute, Cleveland, OH, 44142, USA

    Guillermo Bozzolo

  2. NASA Glenn Research Center, Cleveland, OH, 44135, USA

    Guillermo Bozzolo, Ronald D. Noebe & Phillip Abel

  3. Centro Atomico Bariloche, 8400, Bariloche, Argentina

    Jorge Garcés

  4. Comisión Nacional de Energía Atómica, CAC-U.A.Materiales, Av. Gral Paz 1499, (B1650KNA) San Martín, Buenos Aires, Argentina

    Hugo Mosca & Pablo Gargano

Authors
  1. Guillermo Bozzolo
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  2. Jorge Garcés
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  3. Hugo Mosca
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  4. Pablo Gargano
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  5. Ronald D. Noebe
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  6. Phillip Abel
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Editor information

Editors and Affiliations

  1. Ohio Aerospace Institute, Cleveland, OH, USA

    Guillermo Bozzolo

  2. NASA Glenn Research Center, Cleveland, OH, USA

    Ronadl D. Noebe  & Phillip B. Abel  & 

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Bozzolo, G., Garcés, J., Mosca, H., Gargano, P., Noebe, R.D., Abel, P. (2007). Quantum approximate methods for the atomistic modeling of multicomponent alloys. In: Bozzolo, G., Noebe, R.D., Abel, P.B., Vij, D. (eds) Applied Computational Materials Modeling. Springer, Boston, MA. https://doi.org/10.1007/978-0-387-34565-9_7

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