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MM: Fachverband Metall- und Materialphysik

MM 19: Poster Session

MM 19.33: Poster

Dienstag, 10. März 2026, 18:00–20:00, P5

Electronic property analysis of structure and bonding at oxidized aluminium surfaces — •Lütfi Çağlar Ege¹, Nebahat Bulut¹, Zhengqing Wei¹, Inna Plyushchay², and Sibylle Gemming¹ — ¹Institute of Physics, TU Chemnitz, Germany — ²Institute of Physics, National Taras Shevchenko University of Kyiv, Ukraine

The crystal structure has a large influence on material properties that are important for many applications, especially in the case of aluminium oxide (AlO_x), which forms a protective layer on aluminium. Understanding the structure and bonding during the oxidation mechanism of the low-energy aluminium surfaces Al(001), Al(110), and Al(111) is the main interest of this study, which highlights the surface reactivity. We attempted to analyse the interaction of the electronic states and forces of the oxygen and aluminum atoms to observe the relaxed bonding positions. First principles calculations were employed as the theoretical approach to investigate the electronic properties with respect to the position of oxygen within the irreducible wedge of the surfaces.

Keywords: density functional theory; aluminum alloy; surface phase stability; adsorbate