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<p>NiCrMoAl nickel-based alloy films are high-performance surface protection materials for aerospace and other high-end fields. Traditional performance optimization research of such films relies mostly on experimental methods, which cannot realize in-depth analysis of micro/nanoscale evolution mechanisms. By contrast, the emerging molecular dynamics (MD) technology enables the revelation of atomic-scale material failure mechanisms. In this study, NiCrMoAl films were deposited on Inconel 718 substrates via magnetron sputtering. An orthogonal experiment was designed to explore the effects of sputtering power (200&#xa0;W, 250&#xa0;W, 300&#xa0;W) and target–substrate distance (100&#xa0;mm, 120&#xa0;mm, 140&#xa0;mm) on the films’ microstructure, surface roughness, and mechanical properties. Meanwhile, MD simulations were conducted to clarify the mechanisms by which surface roughness affects the nanoindentation and nanofriction behaviors of the films. Experimental results show that the film prepared at 250&#xa0;W and 120&#xa0;mm delivers the optimal comprehensive performance, with the densest microstructure, the lowest surface roughness (2.08&#xa0;nm), the highest hardness (11.78&#xa0;GPa), and elastic modulus (188.9&#xa0;GPa), as well as the maximum bonding strength (17.5&#xa0;mN). MD simulation results indicate that increased surface roughness expands the indenter projection area during nanoindentation, thus reducing the hardness, while it elevates the friction coefficient during nanofriction. Moreover, roughness modulates the film deformation mechanism by altering dislocation types, lengths, and strain distributions: The length of 1/6 &lt; 112 &gt; Shockley dislocations decreases with increasing roughness, while that of 1/6 &lt; 110 &gt; stair-rod dislocations increases first and then decreases.</p>

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Characterization and optimization of magnetron sputtered NiCrMoAl alloy Thin films based on molecular dynamics

  • 期刊论文

  • 发表日期：

    2026年5月23日

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  • Shuying Chen,
  • Jianfei Xu,
  • Qingwei Huang,
  • Shaosong Li,
  • Meng Guo,
  • Haichao Zhao

摘要

NiCrMoAl nickel-based alloy films are high-performance surface protection materials for aerospace and other high-end fields. Traditional performance optimization research of such films relies mostly on experimental methods, which cannot realize in-depth analysis of micro/nanoscale evolution mechanisms. By contrast, the emerging molecular dynamics (MD) technology enables the revelation of atomic-scale material failure mechanisms. In this study, NiCrMoAl films were deposited on Inconel 718 substrates via magnetron sputtering. An orthogonal experiment was designed to explore the effects of sputtering power (200 W, 250 W, 300 W) and target–substrate distance (100 mm, 120 mm, 140 mm) on the films’ microstructure, surface roughness, and mechanical properties. Meanwhile, MD simulations were conducted to clarify the mechanisms by which surface roughness affects the nanoindentation and nanofriction behaviors of the films. Experimental results show that the film prepared at 250 W and 120 mm delivers the optimal comprehensive performance, with the densest microstructure, the lowest surface roughness (2.08 nm), the highest hardness (11.78 GPa), and elastic modulus (188.9 GPa), as well as the maximum bonding strength (17.5 mN). MD simulation results indicate that increased surface roughness expands the indenter projection area during nanoindentation, thus reducing the hardness, while it elevates the friction coefficient during nanofriction. Moreover, roughness modulates the film deformation mechanism by altering dislocation types, lengths, and strain distributions: The length of 1/6 < 112 > Shockley dislocations decreases with increasing roughness, while that of 1/6 < 110 > stair-rod dislocations increases first and then decreases.