TY - JOUR

T1 - Modelling of short-range ordering kinetics in dilute multicomponent substitutional solid solutions

AU - Svoboda, Jiří

AU - Holec, David

AU - Popov, M.

AU - Zickler, Gerald

AU - Fischer, Franz-Dieter

N1 - Publisher Copyright: © 2020, © 2020 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

PY - 2020/8/2

Y1 - 2020/8/2

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85083662127&partnerID=8YFLogxK

U2 - 10.1080/14786435.2020.1750097

DO - 10.1080/14786435.2020.1750097

M3 - Article

VL - 100.2020

SP - 1942

EP - 1961

JO - Philosophical magazine

JF - Philosophical magazine

SN - 0031-8086

IS - 15

ER -