Molecular dynamics simulation of mechanical behaviour of Fe-Ni-Cr-Co-Cu high-entropy alloy: compressive and creep properties

Abstract This study utilizes molecular dynamics simulations to investigate the mechanical behaviour of the Fe-Ni-Cr-Co-Cu high-entropy alloy, focusing on its compressive and creep properties. Three models (Model A, Model B, and Model C), each with different number of grain and grain sizes, are employed and analysed to understand their responses to external forces and sustained loads over time, they are compressive and creep test. The compressive test results reveal significant variations in compressive strength among the models, with Model A exhibiting the highest compressive strength (7.75 GPa), followed by Model B (6.75 GPa), and Model C (6.285 GPa). Moreover, in the creep tests, Model A exhibits the lowest creep rates at all time intervals, indicating superior creep resistance compared to Model B and Model C. The differences in the simulation results can be attributed to the distinct grain number and size characteristics present in each model, which significantly influence their mechanical properties. Additionally, the creep test and compressive test results offer valuable insights into the deformation behaviour of the alloy under constant high loads and temperatures.