Abstract: The studies of multi-component high-entropy metallic alloy nanoparticles (HEMANPs) are now in the formative period. To extend the corresponding basis, I analyse HEMANPs containing typical catalytic metals. Scrutinizing some relevant DFT and experimental data, I show that in this case the surface composition is determined primarily by the surface energy which can be expressed via one quarter of the metal sublimation energies whereas the details of the metal–metal interactions inside HEMANPs are less important and often can be ignored. With this validation, I propose an exactly solvable analytical statistical model allowing one to easily identify general trends in the difference of the compositions inside and at the surface of such NPs. The metals with relatively low sublimation energy are predicted to dominate at the surface. For example, this conclusion is illustrated focusing on HEMANPs composed of seven metals, Ag, Au, Cu, Pd, Pt, Rh, and Ru. The role of temperature and NP size is shown in detail in this context for various fractions of these metals.

Cite: Zhdanov V.P.
Surface Composition of High-Entropy Metallic Alloy Nanoparticles
Computational Materials Science. 2026. V.264. 114483 :1-10. DOI: 10.1016/j.commatsci.2026.114483 WOS Scopus AN OpenAlex

Dates:

Submitted:	Sep 15, 2025
Accepted:	Jan 2, 2026
Published online:	Jan 4, 2026
Published print:	Oct 1, 2026

Identifiers:

Web of science:	WOS:001659951600001
Scopus:	2-s2.0-105026564047
Chemical Abstracts:	2026:68656
OpenAlex:	W7118127490

Citing:

DB	Citing
Scopus	Нет цитирований
OpenAlex	Нет цитирований

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