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

Result code in 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>

Result on the web

<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>

Result language

angličtina

Original language name

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

Original language description

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/ )

Czech name

—

Czech description

—

Type

J_imp - Article in a specialist periodical, which is included in the Web of Science database

CEP classification

—

OECD FORD branch

20303 - Thermodynamics

Project

<a href="/en/project/GA20-14237S" target="_blank" >GA20-14237S: Microstructure and functional properties refinement by dopant distribution in transparent ceramics – combined experimental and theoretical approach</a><br>

Continuities

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year

2022

Confidentiality

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

Name of the periodical

Acta Materialia

ISSN

1359-6454

e-ISSN

1873-2453

Volume of the periodical

233

Issue of the periodical within the volume

JUL

Country of publishing house

GB - UNITED KINGDOM

Number of pages

10

Pages from-to

117940

UT code for WoS article

000805859300002

EID of the result in the Scopus database

2-s2.0-85130079891