Insights into orientation-dependent plasticity deformation of HfNbTaTiZr refractory high entropy alloy: An atomistic investigation

Abstract

HfNbTaTiZr refractory high entropy alloy has emerged as a prospective structural material suitable for high-temperature applications owing to its remarkable combination of high strength, good tensile ductility and excellent high-temperature properties. However, the insufficient understanding of the mechanical responses of this refractory high entropy alloy has hindered the improvement of performance in alloy design and potential for engineering applications. Therefore, the orientation-dependent tensile behaviors of HfNbTaTiZr refractory high entropy alloy are investigated from nanoscale using molecular dynamics simulations. The simulation results show that the mechanical responses under uniaxial tension are strongly correlated to the crystallographic orientation with respect to the loading direction, and the highest Young's modulus and yield strength are achieved along [111] direction. In addition, the deformation twinning and phase transformations are charactered. The tensile behavior oriented along [001] direction is dominated by the BCC-FCC phase transformation, while that oriented along [110] or [111] direction by the BCC-HCP phase transformation. The results reveal the critical role of tensile direction in generating specific crystalline microstructures under high-strain-rate loading conditions, which can enlighten new design strategy in engineering refractory high entropy alloys with specific orientations for extreme environments.