Modelling of short-range ordering kinetics in dilute multicomponent substitutional solid solutions

Jiří Svoboda, David Holec, M. Popov, Gerald Zickler, Franz-Dieter Fischer

Publikation: Beitrag in FachzeitschriftArtikelForschungBegutachtung


Short-range ordering as the formation of couples and pairs between solutes is affected by their formation energies. This is not reflected in the standard regular solution model. Here, we present a new thermodynamic model which accounts for the dependence of the molar Gibbs energy on the concentrations of couples and pairs and their formation energies. The model treats kinetics of couples and pairs formation controlled by diffusion. This new model uses tracer diffusion coefficients of solutes and bond formation energies, which can be taken from ab initio calculations. Insofar, the current concept bridges the gap between ab initio methods and non-equilibrium thermodynamics. The reliability of the model is checked by comparison with kinetic Monte Carlo simulations. The model is applied to an Al-Mg-Si-Cu system. Finally, the configurational entropy for a binary system evaluated with the current model is compared with Bethe’s approximation, which allows estimating of applicability limits of the current model.

Seiten (von - bis)1942-1961
FachzeitschriftPhilosophical magazine
Frühes Online-Datum16 Apr. 2020
PublikationsstatusVeröffentlicht - 2 Aug. 2020

Bibliographische Notiz

Funding Information:
Financial support was provided by the Austrian Federal Government (in particular from the Bundesministerium f?r Verkehr, Innovation and Technologie and the Bundesministerium f?r Wirtschaft und Arbeit) and the Styrian Provincial Government, represented by ?sterreichische Forschungsf?rderungsgesellschaft mbH and by Steirische Wirtschaftsf?rderungsgesellschaft mbH, within the research activities of the K2 Competence Centre on ?Integrated Research in Materials, Processing and Product Engineering?, operated by the Materials Center Leoben Forschung GmbH in the framework of the Austrian COMET Competence Centre Programme, Projects A1.23, is gratefully acknowledged. J.S. gratefully acknowledges the financial support provided by the Ministry of Education and Sports of the Czech Republic within the research project ?Architectured materials designed for additive manufacturing?, Reg. No.: CZ.02.1.01/0.0/0.0/16_025/0007304. The authors express their thanks to R. Kozubski (Jagiellonian University, Krakow, Poland) for helpful discussions. The computational results presented have been achieved using the Vienna Scientific Cluster (VSC).

Publisher Copyright:
© 2020, © 2020 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

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