Atomic Research on the Diffusion Behavior, Mechanical Properties and Fracture Mechanism of Fe/Cu Solid–Liquid Interface

A molecular dynamics simulation was applied to investigate the diffusion behavior and mechanical properties of a Fe/Cu solid–liquid interface with different orientations, temperatures, strain rates. The results show that displacement distance Fe atoms’ into Cu matrix obviously larger than at any temperature time. Moreover, coefficient both increase time, reach highest value when time are 1523 K 3 ns, respectively. Additionally, coefficients atoms arranged in following order: (100) < (110) (111). > (111) (100), yield strength fracture bimetallic is positively correlated rate, but negatively tensile temperature. three orientations can be as follows: (110)/Cu (100)/Cu (111)/Cu (111), 12.1 GPa 21% rate 1 × 109/s 300 K. number stacking faults dislocations diffused decreased significantly comparison undiffused interface, even length Stair-rod dislocation Shockley dislocation. All these lead decrease after diffusion.