Molecular dynamics study on nanoscale scratch characteristics of FeNiCrCoAl high-entropy alloy

L Luo and JZ Wu, AIP ADVANCES, 13, 085227 (2023).

DOI: 10.1063/5.0166053

The preparation process of FeNiCrCoAl high-entropy alloy at the atomic scale was simulated using molecular dynamics, and its microstructure was analyzed to study its micro-mechanical properties during nanoscale scratching. The simulation results showed that FeNiCrCoAl primarily experienced main frictional forces from the 010 direction and radial frictional forces from the 001 direction during the nanoscale scratching process. All three frictional forces exhibited certain fluctuations, which were partly attributed to the formation of face- centered cubic and hexagonal close-packed atomic structures during frictional wear. In addition, plastic flow was observed continuously within the high-entropy alloy matrix. Furthermore, the effects of temperature and Fe atomic content on the nanoscale scratch characteristics of FeNiCrCoAl high-entropy alloy were investigated. The results indicated that an increase in temperature resulted in a nonlinear decrease in frictional forces and a reduction in the quantity of the two types of phase-transition atomic structures formed. Increasing the Fe atomic content induced lattice distortion effects in the high-entropy alloy, leading to an increase in the potential energy of the matrix and the formation of more phase-transition atomic structures, thus hindering the frictional wear process of FeNiCrCoAl high-entropy alloy.

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