Arash Kardani, Abbas Montazeri, Herbert M. Urbassek

• In recent years, tantalum (Ta)-based nanostructured dental implants have been widely utilized considering their exceptional biocompatibility, bioactivity, and biomechanical properties. Despite their advantages, the mechanical properties of Ta are higher than those of the adjacent jawbone, weakening the bone structure. It has been demonstrated that soft antibacterial additives such as copper (Cu) nanoparticles can tune the mechanical features of Ta-based implants to be similar to those of the adjacent bone. However, a noticeable gap in this research area is the lack of a computational model to explore the interfacial load transfer through the curved interfaces of Ta/Cu nanocomposites. Accordingly, a series of molecular dynamics simulations is employed to survey the microstructural evolution in Ta/Cu nanocomposites subjected to the uniaxial tensile loading condition at the body temperature. Additionally, to provide a complete picture of the contribution of Cu nanoparticles to the results, the mechanisms governing the plastic deformation of nanocomposite models with fine-grained and coarse-grained Ta matrix is systematically examined during the process. In summary, this work provides a comprehensive molecular dynamics simulation of the role of dislocation networks, twin formation, and their mutual interactions on the extent of the plastic zone in various Ta/Cu nanocomposite models.