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<p>In this work, molecular dynamics simulations are employed to examine how temperature affects the mechanical behavior and deformation mechanisms of a CuCrCoFeNi high-entropy alloy (HEA) coating deposited on a crystalline Cu substrate under scratching conditions. The results show an apparent change in deformation and surface damage behavior with increasing temperature. Analysis of the lattice structure and crystal defects reveals a strong increase in stacking faults in the HEA coating at high temperatures. In contrast, the stacking fault occurrence rate in the Cu substrate gradually decreases. The indices, such as the friction coefficient, the number of atoms subjected to shear deformation, the ratio of atoms subjected to shear deformation &gt; 0.5 in the Cu substrate, and the abraded material, increase significantly with increasing temperature. In addition, the strong fluctuations in the number of abraded atoms during the early stage and the propagation of deformation perpendicular to the surface at 500–900&#xa0;K indicate that the HEA coating gradually loses its ability to protect against mechanical impact. However, within the appropriate temperature range, the CuCrCoFeNi coating still exhibits good load-bearing capacity and resistance to deformation, indicating its potential for applications under severe friction and loading conditions from 100 to 900&#xa0;K.</p> Graphical abstract <p></p>

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Temperature-controlled nano-scratching response of CuCrCoFeNi high-entropy alloy coating on crystalline Cu substrate: a molecular dynamics study

  • 期刊论文

  • 发表日期：

    2026年4月22日

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  • Thanh-Nga Trinh,
  • Anh-Son Tran,
  • Anh-Tuan Nguyen,
  • Van-Tuan Chu,
  • Van-Ha Nguyen

摘要

In this work, molecular dynamics simulations are employed to examine how temperature affects the mechanical behavior and deformation mechanisms of a CuCrCoFeNi high-entropy alloy (HEA) coating deposited on a crystalline Cu substrate under scratching conditions. The results show an apparent change in deformation and surface damage behavior with increasing temperature. Analysis of the lattice structure and crystal defects reveals a strong increase in stacking faults in the HEA coating at high temperatures. In contrast, the stacking fault occurrence rate in the Cu substrate gradually decreases. The indices, such as the friction coefficient, the number of atoms subjected to shear deformation, the ratio of atoms subjected to shear deformation > 0.5 in the Cu substrate, and the abraded material, increase significantly with increasing temperature. In addition, the strong fluctuations in the number of abraded atoms during the early stage and the propagation of deformation perpendicular to the surface at 500–900 K indicate that the HEA coating gradually loses its ability to protect against mechanical impact. However, within the appropriate temperature range, the CuCrCoFeNi coating still exhibits good load-bearing capacity and resistance to deformation, indicating its potential for applications under severe friction and loading conditions from 100 to 900 K.

Graphical abstract