Molecular dynamics simulations were performed on copper-tantalum FGMs to investigate the mechanical and thermophysical under uniaxial tensile deformation. Molecular dynamics simulations were carried out to examine the influence of tantalum content, temperature, and strain rate on mechanical response, plastic deformation mechanisms, atomic mobility, and energy dissipation. The study focuses on analyzing the
properties of one layer of pure copper and another layer of copper with tantalum content varying from 0% to 10%. The applied strain rate ranged from 10⁸ s⁻¹ to 10¹¹ s⁻¹, and the temperature varied from 200 K to 1000 K in intervals of 200 K. This study offers valuable insights into the high-temperature plastic deformation and thermodynamic behavior of Cu-Ta FGMs. At elevated temperatures, the plastic deformation mechanism accelerates atomic diffusion and enhances thermal energy transport, thereby minimizing dislocation density and flow stress. This study offers fundamental insights into the high-temperature deformation and heat-transfer characteristics of Cu–Ta FGMs, supporting their potential applications in biomedical and aerospace thermal systems. Increasing the Ta content promotes plastic activity within grains and at grain boundaries at low temperatures, while at higher temperatures the plastic and thermal deformation mechanisms stay like those before Ta addition. The novelty of this study lies in the combined analysis of mechanical response, thermodynamic parameters, and atomic mobility in Cu-Ta FGMs under extreme thermo-mechanical loading, offering new insights into high-temperature plasticity and energy transport mechanisms. This integrated understanding has not been reported previously and directly supports the development of Cu-Ta FGMs for advanced biomedical and aerospace thermal applications. These findings contribute to an improved understanding of the coupled thermo-mechanical and thermodynamic behavior of Cu-Ta FGMs at the nanoscale and inform the design of novel materials with tailored mechanical and heat-transfer
properties.