Unveiling TWIP and TRIP plasticity mechanisms in AlCoCuNi high entropy alloy through molecular dynamics

S Mohammadi and F Akhlaghi, MATERIALS LETTERS, 397, 138852 (2025).

DOI: 10.1016/j.matlet.2025.138852

High entropy alloys are a new class of materials introduced in 2004. The use of computational tools to study and develop these alloys has recently gained significant attention. Among these tools, molecular dynamics (MD) simulation stands out as a powerful method for examining material behavior at the atomic scale. However, one of the primary challenges in MD simulations is the availability of reliable potentials that can accurately predict material behavior at the atomic level. In this study, the behavior of the AlCoCuNi high entropy alloy under uniaxial tensile testing was analyzed using MD simulations, employing a MD potential that developed for multicomponent systems. The results indicate that the single-phase FCC AlCoCuNi alloy is not stable after deformation, due to the formation of BCC nuclei under tension. Additionally, the alloy exhibits a high workhardening capacity, as revealed by the observation of twinning-induced plasticity, transformation-induced plasticity, and dislocation formation. Finally, the findings suggest new methods for developing high entropy alloys using the currently developed potential, which has proven to be both effective and economical.

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