Molecular dynamics simulations of mechanical properties and phase structure for CoCrFeNiTix high-entropy alloys

ZL Luo and LF Wu and LX Ma and YZ Tang, MATERIALS TODAY COMMUNICATIONS, 43, 111789 (2025).

DOI: 10.1016/j.mtcomm.2025.111789

Investigating the interaction mechanism between composition and performance in high-entropy alloys (HEAs) plays an important role in guiding materials production and engineering applications. In this study, molecular dynamics methods were used to investigate the microscopic structural changes during the tensile deformation process of CoCrFeNiTi HEAs with different Ti contents at different temperatures. The results show that with the increase of Ti atoms, the local lattice distortion in HEAs intensifies. This change alters the deformation mechanisms of the HEAs and affects their mechanical properties. During the deforming process, some atoms need to transform into lower density BCC structures and amorphous structures to release stored elastic energy and achieve internal structural stability. Moreover, the BCC structure is closely related to the mechanical properties of HEAs. By analysing the phases during tensile deformation, it was found that BCC structure atoms increase rapidly when the elastic strain limit is reached. Thus, the BCC structure can serve as a criterion to judge the elastic strain limit and the onset of plastic strain in CoCrFeNiTix HEAs, providing a new method for determining the elastic strain limit.

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