Coalescence of Al0.3CoCrFeNi polycrystalline high-entropy alloy in hot-pressed sintering: a molecular dynamics and phase-field study

QW Guo and H Hou and KL Wang and MX Li and PK Liaw and YH Zhao, NPJ COMPUTATIONAL MATERIALS, 9, 185 (2023).

DOI: 10.1038/s41524-023-01139-9

Existing hot sintering models based on molecular dynamics focus on single-crystal alloys. This work proposes a new multiparticle model based on molecular dynamics to investigate coalescence kinetics during the hot-pressed sintering of a polycrystalline Al0.3CoCrFeNi high- entropy alloy. The accuracy and effectiveness of the multiparticle model are verified by a phase-field model. Using this model, it is found that when the particle contact zones undergo pressure-induced evolution into exponential power creep zones, the occurrences of phenomena, such as necking, pore formation/filling, dislocation accumulation/decomposition, and particle rotation/rearrangement are accelerated. Based on tensile test results, Young's modulus of the as-sintered Al0.3CoCrFeNi high- entropy alloy is calculated to be 214.11 +/- 1.03 GPa, which deviates only 0.82% from the experimental value, thus further validating the feasibility and accuracy of the multiparticle model.

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