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MM: Fachverband Metall- und Materialphysik
MM 9: Poster
MM 9.32: Poster
Montag, 17. März 2025, 18:30–20:30, P1
Brittle to Ductile: Elasticity and Bonding in TiVN Hard Alloys — •Santiago Gómez, Ferenc Tasnadi, Magnus Odén, and Igor A. Abrikosov — Department of Physics, Chemistry and Biology (IFM), Linköping University, Linköping, 58183 Sweden
Hard alloys find extensive applications, such as in coating metal-cutting tools and turbine protective layers, among others. Despite the availability of effective alloys in the market, most remain intrinsically brittle. A critical aspect of alloy engineering is, therefore, the systematic exploration of hard but more ductile alloys with improved fracture toughness.
The low temperature dynamical instability of VN suggest an alloying pathway to improve the ductility of TiN. The idea has been realized by supporting experiments using micro-pillar fracture analysis. In this study, we are searching for novel materials descriptors to gain a better understanding of brittle and ductile behavior, all in an ideal sense suitable for modern data-driven materials science powered by Density Functional Theory (DFT) calculations.
Our findings reveal composition-dependent variations in elastic moduli and anisotropy. Brittle to ductile behavior transition is predicted when a certain composition of Vanadium is reached. Chemical bonding analysis, employing the Quantum Theory of Atoms in Molecules (QTAIM), provide insights into the electronic structure, highlighting trends in bond critical point densities and virial ratios for first-neighbor interactions. These results are contextualized against analogous systems such as TixAl1−xN, providing a comparative framework.
Keywords: Hard-coating alloys; Mechanical properties; Density Functional Theory; Chemical bonding; Ductility