Chandran, AnjuAnjuChandranGanesan, HariprasathHariprasathGanesanCyron, Christian J.Christian J.Cyron2024-01-252024-01-252024-01Materials and Design 237: 112596 (2024)https://hdl.handle.net/11420/45284Intermetallic γ(TiAl)-based alloys find their application as high-temperature materials for aero engine and automotive components. Microstructure optimization and microalloying play key roles in optimizing these alloys. Several pioneering experimental works showed improved mechanical properties of γ(TiAl)-based alloys containing Niobium (Nb). Despite Nb being a key alloying element, its contribution remains debated, if not least understood, due to the TiAl microstructure's complexity with hierarchical interfaces. This work examines the effects of Nb on the high-temperature deformation behavior of TiAl alloys using atomistic simulations. These revealed that Nb alloying retarded the stress-induced phase transformation of γ → α2, favoring a refined microstructure with the dislocation sources from microstructure boundaries and interfaces at high temperature and improving thus the ductility. Our microstructure-informed atomistic models reveal a comprehensive picture of the underlying nanomechanical events.en0264-12752024Elsevierhttps://creativecommons.org/licenses/by/4.0/Density functional theoryDuctilityMolecular dynamicsNanomechanicsStrengthTiAlNb alloyEngineering and Applied OperationsJournal Article10.15480/882.909610.1016/j.matdes.2023.11259610.15480/882.9096Journal Article