TY - JOUR

T1 - Thermodynamic trapping and diffusion model for multiple species in systems with multiple sorts of traps

AU - Leitner, Silvia

AU - Ecker, Werner

AU - Fischer, Franz-Dieter

AU - Svoboda, Jiri

N1 - Publisher Copyright: © 2022

PY - 2022/7

Y1 - 2022/7

N2 - 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.

AB - 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.

KW - Hydrogen embrittlement

KW - Multicomponent diffusion

KW - Segregation

KW - Site occupancy

KW - Trapping kinetics

UR - http://www.scopus.com/inward/record.url?scp=85130079891&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2022.117940

DO - 10.1016/j.actamat.2022.117940

M3 - Article

AN - SCOPUS:85130079891

VL - 233.2022

JO - Acta Materialia

JF - Acta Materialia

SN - 1359-6454

IS - July

M1 - 117940

ER -