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Configurationally exhaustive first-principles study of a quaternary superalloy with a vast configuration space

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Maisel,  Sascha
Adaptive Structural Materials (Simulation), Computational Materials Design, Max-Planck-Institut für Eisenforschung GmbH, Max Planck Society;
Technische Universität Hamburg-Harburg, Denickestrasse 15, Hamburg, Germany;

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Citation

Maisel, S., Höfler, M., & Müller, S. G. (2016). Configurationally exhaustive first-principles study of a quaternary superalloy with a vast configuration space. Physical Review B, 94(1): 014116. doi:10.1103/PhysRevB.94.014116.


Cite as: http://hdl.handle.net/21.11116/0000-0001-B624-9
Abstract
Exploration of the vast configuration space encountered in a multicomponent alloy is impossible without a suitable engine like the cluster-expansion (CE) method. While a CE ansatz can be formulated for an arbitrary number of components n, the combinatorial explosion of configuration space with increasing n can still be prohibitive. In this paper, we present a configurationally exhaustive study of a four-component nickel-based superalloy. We obtain all ground-state compounds, temperature- and concentration-dependent configurational energies, and micrographs of the γ/γ′ microstructure of the γ′-strengthened superalloy Ni-Al-Ta-W. Several phenomena that cannot be studied from the binary building blocks Ni-Al, Ni-W, or Ni-Ta alone are discussed, e.g., the suppression of γ′′ formation in Al-Ni-Ta-W, the effect of Ta on the γ′ composition, and the tungsten partitioning ratio as a function of both temperature and bulk composition. © 2016 American Physical Society.