Molecular dynamics study on the strengthening mechanisms of Cr–Fe–Co–Ni high-entropy alloys based on the generalized stacking fault energy

Abstract

The correlation between the generalized stacking fault energy and the strengthening mechanisms of Cr–Fe–Co–Ni high-entropy alloys during uniaxial tensile deformation is investigated using molecular dynamics simulations. An increase in the Cr and Fe content decreases the generalized stacking fault energy, while an opposite trend is observed for the content of Co and Ni. A linear correlation is identified between the unstable stacking fault energy and the yield stress. Alloys with a lower Fe content and higher Co and Ni contents show a higher unstable stacking fault energy, and hence higher yield stress. A high density of Lomer–Cottrell locks or deformation twins leads to higher flow stress. The deformation twins play a more important role in enhancing the flow stress as compared to sessile dislocations. Additionally, high unstable stacking fault energy is required to stabilize the defects formed and contribute to increasing flow stress. For a low unstable stacking fault energy, the plastic deformation progresses at lower stress and a bidirectional defect transformation is observed. The results agree with recent experiments and serve as guidelines for how the composition can be used to enhance the yield strength and the efficiency of strengthening mechanisms in Cr–Fe–Co–Ni high-entropy alloys.