Abstract: The understanding of absorbate diffusion in alloys is now far from complete because this complex process is influenced by a multitude of factors. Herein, the dependence of the chemical diffusion coefficient, D, on the fraction of sites occupied by absorbate, θ, and fraction of the added metal, f, is scrutinized in the random-alloy case by using a statistical model taking the adsorbate-metal and adsorbate-adsorbate interactions in the ground and thermally activated transition states into account. The parameters employed in the calculations are chosen by aiming at the systems such as hydrogen in an alloy formed by Pd and another metal with f ≤ 0.5. The dependence of D on θ is found to be complex if f is small (e.g., 0.1). In particular, D first decreases and then increases with increasing θ due to the interplay of the H-M and H-H interactions. For larger f, D is predicted to increase appreciably with increasing θ primarily due to the domination of the H-M interaction in the ground state

Cite: Zhdanov V.P.
A Generic Statistical Model of Absorbate Diffusion in an Alloy
Materials Today Communications. 2024. V.39. 109324 :1-4. DOI: 10.1016/j.mtcomm.2024.109324 WOS Scopus РИНЦ AN OpenAlex

Dates:

Accepted:	May 20, 2024
Published online:	May 25, 2024
Published print:	Jun 1, 2024

Identifiers:

Web of science:	WOS:001263699500001
Scopus:	2-s2.0-85194761030
Elibrary:	68466723
Chemical Abstracts:	2024:1381276
OpenAlex:	W4398977611

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