Molecular Simulations for Development of Carbon Nanoparticle - Metal Nanocomposites

• Applicant: Professor Dr. Michael Zaiser
• Subject Area: Mechanical Properties of Metallic Materials and their Microstructural Origins ; Synthesis and Properties of Functional Materials ; Materials in Sintering Processes and Generative Manufacturing Processes
• Term: from 2018 to 2022
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 397972581

Because of their strong covalent bonds , carbon nanoparticles are among the strongest of materials. If such nanoparticles can be firmly embedded into lightweight materials such as Aluminum, one can expect very significant gains in strength. It would be desirable to distribute the nanoparticles homogeneously in Aluminum melt, in order to obtain after solidification a homogeneous composite structure. Howerer, there are two important factors which hinder such a simple processing strategy: First, carbon nanoparticles are not wetted by liquid Aluminum and their interfacial bonding in solid Aluminum is likely to be weak, second, these particles have a strong tendency to agglomerate when immersed in melts or solutions. A strategy for mitigating this problem consists in modifying the nanoparticle surface, by coating it with metals like Nickel or Platinum which bond more strongly to carbon, or to decorate it with nanoscale atomic clusters of the same metals. Such surface modification might increase the wettability of the carbon nanoparticles by liquid Aluminum and reduce their agglomeration tendency, and at the same time the coating or decorating metals might act as a um'nano-glue' that firmly anchors the carbon nanoparticles in the solidified Aluminum.In our project we pursue this idea by conducting molecular dynamics simulations to study the properties of metal decorated or coated carbon nanoparticles both in isolation and in liquid and solid Aluminum. It is our aim to find out what surface modification parameters yield good results in separating carbon nanoparticles in the aluminum melt while firmly bonding them into the solid composite. In addition we want to find out how embedded nanoparticles change the deformation and fracture properties of the resulting nanocomposites and identify optimal parameters for mechanical property enhancement. The research will be conducted in collaboration with colleagues in the UK and in China who investigate the same metal-carbon systems experimentally and with other simulation methods such as density functional theory.

• DFG Programme: Research Grants
• International Connection: China, United Kingdom
• Cooperation Partners: Dr. Qianqian Li; Professor Mingjun Yang, Ph.D.