|About this Abstract
||2020 TMS Annual Meeting & Exhibition
||High Entropy Alloys VIII
||J-124: Physical Origin of Mechanical Behavior of NbTaTiV(Zr) High Entropy Alloy from First-principles Simulations
||Qi An, Jing Zhang, Hongwei Wang, Chan-Ho Lee, Peter K. Liaw
|On-Site Speaker (Planned)
Designing novel high entropy alloys (HEAs) with high strength and great ductility is essential for their massive manufacture process and extended engineering applications. However, the underlying atomistic mechanisms leading to these improved mechanical properties are less explored, compared to traditional metal and alloys. Recent experiments observed that the strength of the NbTaTiV HEA could be significantly enhanced by adding another component Zr to form the NbTaTiVZr HEA. It was suggested that the improved strength originates from the increased lattice distortion due to the incorporation of Zr. To illustrate the physical origin of this enhanced strength, we performed the DFT simulations on both NbTaTiVZr and NbTaTiV systems to investigate their general stacking fault (GSF) energy surface.The effects of Zr component on the GSF surface and energy barriers are predicted, and this effect is explained by the metallic-bonding analysis.This study explains the enhanced strength from the atomistic point of view.
||Planned: Supplemental Proceedings volume; Planned: Supplemental Proceedings volume