An atomistic study of the newly-developed single-phase refractory high entropy alloy of TiZrVMo: Defect accumulation and evolution under tensile deformation

• Published in: Materials letters 2023-02, Vol.333, p.133664, Article 133664
• Main Authors: Chen, Bingqing, Sun, Jiacheng, Zhuo, Longchao, Yan, Taiqi, Sun, Bingbing, Zhan, Mingrui
• Format: Article
• Language: English
• Subjects: Defects; High entropy alloys; Metals and alloys; Simulation and modeling
• ISSN: 0167-577X; 1873-4979
• DOI: 10.1016/j.matlet.2022.133664

[Display omitted] •A new RHEA system of Ti-Zr-V-Mo has been developed for the first time here.•The dislocation density evolution during tension was revealed.•Phase transformation from bcc to fcc/hcp during tension was confirmed.•Atomic shear strain accumulation for the material damage was analyzed. For the very first time, novel refractory high entropy alloys (RHEAs) of the Ti-Zr-V-Mo system with a single bcc solid solution structure have been predicted and confirmed by molecular dynamics, resulting in twelve new compositions with a single bcc structure here. For the equiatomic RHEA of TiZrVMo specifically, the tensile deformation behavior and underlying mechanism were studied by molecular dynamic simulations. Except for the dislocation toughening and stacking fault formation, the simulation revealed that the bcc to fcc and hcp phase transformation occurred during the plastic deformation of the RHEA, which was also reversible after the tensile failure. This work provides a solid theoretical reference for the composition design and ductility understanding for the development of RHEAs in practical applications.