This study provides new insights into the mechanical properties and deformation behavior of single-crystal NiCrCoFeMn high entropy alloys (HEAs) containing circular and block defects, using molecular dynamics (MD) simulations. It explores the effects of varying defect sizes, substrate temperatures, and strain rates on the material’s response under uniaxial tension. The results reveal that mechanical properties such as yield stress and Young's modulus decrease as defect size increases. Specifically, the stress concentration factor (SCF) increases as the radius of circular defects expands from 15 to 30Å, and initially rises with block defects up to 35.36×35.36Ų, but decreases as their size increases. The deformation mechanism starts with local strain nucleating around the circular defect and at the corners of the block defect, underscoring the significant role of defect shapes in initiating deformation across all samples. During uniaxial tension, phase transformations occur, resulting in the formation of stacking faults (SF), twinning (T), and partial dislocations (PD). Additionally, higher strain rates markedly boost the development of HCP, BCC, and amorphous structures. Dislocations initially form around defect shapes and extend towards free surfaces as strain escalates. Predominant dislocations during deformation include Shockley partial and Stair-rod dislocations. The total dislocation length increases with smaller defect sizes and higher strain rates, while it decreases at elevated temperatures due to enhanced atomic mobility, which facilitates dislocation movement and annihilation.
Read full abstract