Thermodynamic trapping and diffusion model for multiple species in systems with multiple sorts of traps

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F22%3A00558429" target="_blank" >RIV/68081723:_____/22:00558429 - isvavai.cz</a>

Výsledek na webu

<a href="https://www.sciencedirect.com/science/article/pii/S1359645422003214?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S1359645422003214?via%3Dihub</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.actamat.2022.117940" target="_blank" >10.1016/j.actamat.2022.117940</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Thermodynamic trapping and diffusion model for multiple species in systems with multiple sorts of traps

Popis výsledku v původním jazyce

This work presents a trapping and diffusion model for multiple species of solute atoms in a system with multiple sorts of traps based on irreversible thermodynamics. We use two established approaches describing the interaction between lattice and traps, i.e. transient trapping and theory based local thermodynamic equilibrium, and extend them to systems with multiple species. Consequently, the presented theory and its numerical implementations cover effectively any kinetics of exchange between the lattice and traps as well as site competition effects within traps for any system size. The presented theory can be applied for several phenomena in material science. For example, (co-) segregation of solutes at grain boundaries, trapping of interstitials during precipitation processes and hydrogen interaction with material defects and other interstitials. Simulations of charging and discharging are presented for several plate-like samples containing multiple sorts of traps occupied by multiple species. The role of trapping parameters is demonstrated and discussed for charging and discharging behavior, site competition effects and the interaction of trapping kinetics with diffusion kinetics for multiple species. (c) 2022 The Authors. Published by Elsevier Ltd on behalf of Acta Materialia Inc. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by-nc-nd/4.0/ )

Název v anglickém jazyce

Thermodynamic trapping and diffusion model for multiple species in systems with multiple sorts of traps

Popis výsledku anglicky

This work presents a trapping and diffusion model for multiple species of solute atoms in a system with multiple sorts of traps based on irreversible thermodynamics. We use two established approaches describing the interaction between lattice and traps, i.e. transient trapping and theory based local thermodynamic equilibrium, and extend them to systems with multiple species. Consequently, the presented theory and its numerical implementations cover effectively any kinetics of exchange between the lattice and traps as well as site competition effects within traps for any system size. The presented theory can be applied for several phenomena in material science. For example, (co-) segregation of solutes at grain boundaries, trapping of interstitials during precipitation processes and hydrogen interaction with material defects and other interstitials. Simulations of charging and discharging are presented for several plate-like samples containing multiple sorts of traps occupied by multiple species. The role of trapping parameters is demonstrated and discussed for charging and discharging behavior, site competition effects and the interaction of trapping kinetics with diffusion kinetics for multiple species. (c) 2022 The Authors. Published by Elsevier Ltd on behalf of Acta Materialia Inc. This is an open access article under the CC BY-NC-ND license ( http://creativecommons.org/licenses/by-nc-nd/4.0/ )

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

20303 - Thermodynamics

Projekt

<a href="/cs/project/GA20-14237S" target="_blank" >GA20-14237S: Zlepšení mikrostruktury a funkčních vlastností transparentních keramik pomocí distribuce dopantů - kombinovaný experimentální a teoretický přístup</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Acta Materialia

ISSN

1359-6454

e-ISSN

1873-2453

Svazek periodika

233

Číslo periodika v rámci svazku

JUL

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

10

Strana od-do

117940

Kód UT WoS článku

000805859300002

EID výsledku v databázi Scopus

2-s2.0-85130079891