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<p>The purpose of this study is to quantify the mechanical and tribological properties of graphene-reinforced platinum nanocomposites (Gr/Pt NCs) using molecular dynamics (MD) simulations. A layered (plate-type) simulation model was employed to accurately simulate surface-to-surface sliding tribology and tensile properties, utilizing a hybrid force field combining quantum-corrected Sutton–Chen (Pt–Pt), Stillinger–Weber (C–C), and Morse (Pt-C) potentials. The primary objectives are to investigate the effect of the number of graphene layers (1 to 5), corresponding to a graphene content of 1.13 wt% to 1.87 wt%, on mechanical strength, and to evaluate the influence of temperature, vertical load, and sliding velocity on tribological behavior. This study offers the first comprehensive molecular dynamics investigation quantifying the coupled effects of graphene layer count and temperature on both the mechanical and high-velocity tribological performance of Gr/Pt NCs. Introducing graphene sheets significantly enhances mechanical performance; compared to pure platinum (11.3 GPa), a single-layer Gr/Pt NC exhibits a 64.6% higher yield strength (18.6 GPa) at 300&#xa0;K. Increasing the number of graphene layers from 1 to 5 further elevates Young’s modulus from 199.3 GPa to 305.9 GPa (53.5%) and raises the ultimate strength from 17.6 GPa to 22.4 GPa (27.3%). Tensile responses show strong agreement with theoretical predictions, confirming the superior performance of the nanocomposites. Tribological analysis reveals that the coefficient of friction (COF) is highly dependent on operating conditions. Higher temperatures reduce friction, lowering the COF from 0.078 at 50&#xa0;K to 0.004 at 600&#xa0;K due to thermally activated reduction of adhesive interactions. Although higher vertical loads increase friction force, the COF decreases, indicating an adhesion-dominated nanoscale regime. Sliding velocity also plays a critical role; increasing velocity from 50&#xa0;m/s to 200&#xa0;m/s raises the COF from 0.43 to 0.99, with wear initiation observed at 200&#xa0;m/s. These findings quantify the superior mechanical strength and tunable frictional characteristics of Gr/Pt NCs relative to pure platinum.</p>

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Evaluation of mechanical properties and frictional behavior of graphene-reinforced platinum nanocomposites using MD simulations

  • 期刊论文

  • 发表日期：

    2026年1月14日

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  • Mohammad Din Al Amin,
  • Hasan Douha Touki,
  • Md. Rafat Al Razy Rafi,
  • Mohammad Motalab,
  • Md. Billal Hossain

摘要

The purpose of this study is to quantify the mechanical and tribological properties of graphene-reinforced platinum nanocomposites (Gr/Pt NCs) using molecular dynamics (MD) simulations. A layered (plate-type) simulation model was employed to accurately simulate surface-to-surface sliding tribology and tensile properties, utilizing a hybrid force field combining quantum-corrected Sutton–Chen (Pt–Pt), Stillinger–Weber (C–C), and Morse (Pt-C) potentials. The primary objectives are to investigate the effect of the number of graphene layers (1 to 5), corresponding to a graphene content of 1.13 wt% to 1.87 wt%, on mechanical strength, and to evaluate the influence of temperature, vertical load, and sliding velocity on tribological behavior. This study offers the first comprehensive molecular dynamics investigation quantifying the coupled effects of graphene layer count and temperature on both the mechanical and high-velocity tribological performance of Gr/Pt NCs. Introducing graphene sheets significantly enhances mechanical performance; compared to pure platinum (11.3 GPa), a single-layer Gr/Pt NC exhibits a 64.6% higher yield strength (18.6 GPa) at 300 K. Increasing the number of graphene layers from 1 to 5 further elevates Young’s modulus from 199.3 GPa to 305.9 GPa (53.5%) and raises the ultimate strength from 17.6 GPa to 22.4 GPa (27.3%). Tensile responses show strong agreement with theoretical predictions, confirming the superior performance of the nanocomposites. Tribological analysis reveals that the coefficient of friction (COF) is highly dependent on operating conditions. Higher temperatures reduce friction, lowering the COF from 0.078 at 50 K to 0.004 at 600 K due to thermally activated reduction of adhesive interactions. Although higher vertical loads increase friction force, the COF decreases, indicating an adhesion-dominated nanoscale regime. Sliding velocity also plays a critical role; increasing velocity from 50 m/s to 200 m/s raises the COF from 0.43 to 0.99, with wear initiation observed at 200 m/s. These findings quantify the superior mechanical strength and tunable frictional characteristics of Gr/Pt NCs relative to pure platinum.