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

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.