Particle growth across the scales: A combination of ab initio, molecular dynamics, and kinetic Monte Carlo simulations for Fe2Al5 in liquid Zn

We study the growth of Fe2Al5 particles in liquid Zn with a multi-scale approach from ab initio molecular statics and dynamics to kinetic Monte Carlo (kMC) simulations. This includes computation of the transition rates, i.e. adsorption rates from diffusion of elements in liquid Zn and desorption rat...

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Veröffentlicht in:Acta materialia 2024-01, Vol.262, p.119423, Article 119423
Hauptverfasser: Scheiber, Daniel, Eßl, Werner, Spitaler, Jürgen, Reiss, Georg
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Sprache:eng
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Zusammenfassung:We study the growth of Fe2Al5 particles in liquid Zn with a multi-scale approach from ab initio molecular statics and dynamics to kinetic Monte Carlo (kMC) simulations. This includes computation of the transition rates, i.e. adsorption rates from diffusion of elements in liquid Zn and desorption rates from surface desorption energies and interaction energies of atoms at the surface. Adsorption and desorption rates together with the correct crystal structure are the main input for the kMC simulations. With systematic kMC simulations, we then map out the growth rates of Fe2Al5 at different temperatures and varying chemical compositions. Altogether, this constitutes an approach that is also applicable to other studies focusing e.g. on deposition processes or dissolution of particles. [Display omitted]
ISSN:1359-6454
DOI:10.1016/j.actamat.2023.119423