Atomic scale modeling of metallic nanoparticles embedded in nanoscale carbon structures

• Applicant: Professor Dr. Karsten Albe, since 2/2010
• Subject Area: Experimental Condensed Matter Physics
• Term: from 2010 to 2013
• Project identifier: Deutsche Forschungsgemeinschaft (DFG) - Project number 153111898

Carbon nanotubes and onions provide a novel microscopic test environment for probing the deformation behavior of individual embedded metallic nanoparticles as recent experiments by transimission electron microscopy have shown. The annihilation of irradiation induced vacancies leads to a reduction of the radius of the carbon nanostructure and therefore induces mechanical stress states in the metallic nanoparticle that leads to plastic flow. This method therefore paves a way for studying the deformation behavior of individual nanocrytallites and therefore provides information which will help to understand deformation mechanisms on the nanoscale. Since the TEM experiments provide information on the deformed state of the structures at given time, but no information on the deformation mechanisms occuring on short time scales, atomic scale computer simulations are necessary to provide complementary information. Within this project, we plan to study the mechanical properties of individual nanocrystallites embedded in nanoextruders consisting of carbon network using atomistic simulation methods ranging from kinetic Monte Carlo and molecular dynamics simulations to calculations based on electronic density functional theory. The combination of two nanosystems provides a unique opportunity to study the response of individual metal nanocrystallites to mechanical deformation. With a close connection to foreign collaborators, including experimental and theoretical groups working on this field, we will be able to directly compare theoretical and experimental results for developing a coherent theory on the subject

• DFG Programme: Research Grants
• Ehemaliger Antragsteller: Professor Dr. Jani Kotakoski, until 2/2010