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capítulo de libro
"Quantum Approximate Methods for the Atomistic Modeling of Multicomponent Alloys"
G. Bozzolo, J. Garcés, H.O. Mosca, P. Gargano, R. Noebe and P. Abel
Capítulo 7 del libro "Applied Computational Materials Modeling: Theory, Simulations and Experiment", Eds. G.Bozzolo, P. Abel and R.D. Noebe, Springer-Verlag (2007), 491 pp
ISBN: 978-0-387-23117-4 (hardcover)
978-1-4419-3575-5 (softcover)
978-0-387-34565-9 (eBook)
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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