Dresden 2026 – wissenschaftliches Programm
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MM: Fachverband Metall- und Materialphysik
MM 7: Mechanical Properties and Alloy Design II
MM 7.5: Vortrag
Montag, 9. März 2026, 16:45–17:00, SCH/A215
Seeking descriptors for predicting mechanical properties of transition-metal light-element compounds — •Rui Zhang1,2, Xinlei Gu1, Kan Zhang1, Chang Liu3, and David Holec2 — 1Department of Materials Science, Jilin University, Changchun 130012, China — 2Department of Materials Science, Montanuniversity Leoben, Franz Josef-Straße 18, 8700 Leoben, Austria — 3College of Physics, Jilin University, Changchun 130012, China
Mechanical strength and durability are key properties that dictate service life. To meet requirements of modern technological and industrial applications, it is essential to screen, sort and predict targeted mechanical properties via finding descriptors that can effectively identify materials with specific application needs. Transition-metal light-element (TMLE) compounds show superb mechanical, chemical and thermal properties. We focus on the analysis of the intrinsic physical/chemical parameters of the component elements and structure factors to identify the key factors affecting the mechanical properties of TMLE. In this presentation, we will introduce two research works: (1) Core electron count as a versatile and accurate new descriptor for sorting mechanical properties of diverse transition metal compounds; and (2) Nitrogen vacancy regulated lattice distortion improvement of mechanical properties and wear resistance of (NbMoTaW)Nx thin films. Ultimately, our work yielded a universal descriptor incorporating core electron count and established nitrogen-vacancy-driven lattice distortion as a key structural factor, offering two distinct pathways to guide the design of high-performance materials.
Keywords: descriptor; mechanical property; transition-metal compounds; thin film; core electron