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

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F20%3A00525048" target="_blank" >RIV/68081723:_____/20:00525048 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.tandfonline.com/doi/full/10.1080/14786435.2020.1750097?scroll=top&needAccess=true" target="_blank" >https://www.tandfonline.com/doi/full/10.1080/14786435.2020.1750097?scroll=top&needAccess=true</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1080/14786435.2020.1750097" target="_blank" >10.1080/14786435.2020.1750097</a>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/EF16_025%2F0007304" target="_blank" >EF16_025/0007304: Materiály s vnitřní architekturou strukturované pro aditivní technologie</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Philosophical Magazine

ISSN

1478-6435

e-ISSN

—

Svazek periodika

100

Číslo periodika v rámci svazku

15

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

21

Strana od-do

1942-1961

Kód UT WoS článku

000527211900001

EID výsledku v databázi Scopus

2-s2.0-85083662127