Dresden 2026 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 3: Mechanical Properties and Alloy Design I
MM 3.9: Vortrag
Montag, 9. März 2026, 12:30–12:45, SCH/A215
First-principles study of aluminum alloy - polymer interfaces: From surface structures to adsorbate interactions — •Zhengqing Wei1, Inna Plyushchay2, Nebahat Bulut1, Florian Lehmann4, Philip Grimm5,6, Maik Gude4, Julia Hufenbach5,6, and Sibylle Gemming1,3 — 1Inst. Physics, TU Chemnitz, Germany — 2Natl. Taras Shevchenko University of Kyiv, Ukraine — 3MAIN Center, TU Chemnitz, Germany — 4ILK, TU Dresden, Germany — 5IFW Dresden, Germany — 6Inst. Materials Science, TU-BA Freiberg, Germany
Aluminum alloy surfaces face strict demands regarding extreme environmental conditions. The joining of aluminum alloy materials with engineering plastics enhances the overall resilience of composite. This study employs density functional theory (DFT) to model aluminum alloy surfaces while including electronic structure considerations. The surface stability was investigated as functions of alloying composition particularly on surfaces doped with Mg, Zr, and Si. The study includes the alloy's diffusion tendency, which shows that differential electron density variations occur simply at the outermost surface layer in contact with vacuum. Surface vacancy and migration barriers, and when the surface is bonded to the polymers, the interactions between atomic species of polymer side chains and aluminum alloy surfaces as well as surface vacancy sites were also analyzed. The modeled adsorbates on aluminum alloy surfaces provides modified local potential parameters for classical modeling of large-scale aluminum alloy--polymer surface and interfacial regions.
Keywords: density functional theory; aluminum alloy; surface phase stability; adsorbate; migration energy barrier