Deformation mechanism in AlCoCrFeNi Σ3(111)[11̄0] high entropy alloys - molecular dynamics simulations.

High entropy alloys (HEAs), composed of multiple components with equal or near atomic proportions, have extraordinary mechanical properties and are expected to bear the impact of high-speed forces in armor protection structure materials. In order to understand the deformation behaviour of HEAs under tensile and compressive loading, molecular dynamics simulations were performed to reveal the deformation mechanism and mechanical properties of three crystal structures: AlCoCrFeNi HEAs without grain boundaries (perfect HEAs), AlCoCrFeNi HEAs with grain boundaries of Σ3(111)[11̄0] (GBs HEAs) and grain boundaries of Σ3(111)[11̄0] with chemical cluster HEAs (cluster-GBs HEAs). The mechanical properties of the three models at the same strain rate were discussed. Then, the mechanical properties at different strain rates were analyzed. The movement and direction of internal dislocations during the deformation process were investigated. The simulation results show that the GBs HEAs and the cluster-GBs both play an important role in the deformation and failure of the HEAs. Under tensile loading, three behaviour stages of deformation were observed. Cluster-GBs HEAs have a larger yield strength and Young's modulus than that of GBs and perfect HEAs. The higher the strain rate is, the greater the stress reduction rate. Under compressive loading, there are only two behaviour stages of deformation. Cluster-GBs HEAs also have the largest yield strength. Under tensile and compressive deformation, Shockley partial dislocations of 1/6 <112> are dominant and their moving direction and effect on mechanical properties are discussed.