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  • Open Access

First-principles study of alloy stability and diffusion on aluminum alloy surfaces

Zhengqing Wei1,*, Inna Plyushchay2,†, Nebahat Bulut1,‡, and Sibylle Gemming1,3,§

  • *Contact author: zhengqing.wei@physik.tu-chemnitz.de
  • †Contact author: inna.plyushchay@gmail.com
  • ‡Contact author: nebahat.bulut@physik.tu-chemnitz.de
  • §Contact author: sibylle.gemming@physik.tu-chemnitz.de
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Phys. Rev. B 112, 085426 – Published 28 August, 2025

DOI: https://doi.org/10.1103/gcks-fryg

Abstract

The stability of aluminum alloy surfaces has a critical influence on their ability to join to another material. This study employs first-principles density functional theory calculations to investigate the surface stability, configuration, and diffusion tendencies of alloying elements Mg, Si, Zr, and Sc on the crystal planes (001), (110), and (111) of an aluminum alloy. Utilizing asymmetric slab models, we introduce and apply an energy difference concept (ΔE2D) to assess the stability of surface alloys relative to pure element covered surfaces. The findings reveal that surface stability is strongly dependent on both composition and atomic arrangement. Generally, mixed surface compositions, particularly a 50% coverage Al2M2, exhibit enhanced stability. And the next nearest neighbor is favored over the nearest-neighbor position of alloying atoms which are precursors to nearest precipitates. An analysis of the diffusion paths indicates that Mg and Si preferentially segregate to the outermost surface layer with Mg more strongly, whereas Zr and Sc exhibit a lower driving force to diffuse towards the outermost aluminum surface.

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Outline

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Phys. Rev. B 112, 085426– Published 28 August, 2025
  • Received 28 April 2025
  • Revised 5 August 2025
  • Accepted 7 August 2025
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Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.

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