Metals at the nanoscale and metals-based nanoparticles: environmental, mechanical and kinetic properties

Symposium at MMM10

Abstract submission : March 31th 2020

Metals-based nanoparticles, nanowires, nanorods are commonly used in a very large number of applications. Indeed, by reducing the size, and by combining several types of materials (metals, semiconductors, oxides…), one can generate objects whose properties are very different from those of solid materials and induce new functionalities with many potential applications in different fields: magnetic storage, optics, catalysis, bio-detection, depollution, medical imaging, targeted drug delivery…

The growing ability to fabricate specimens at the nanoscale reveals new and exciting physics, which brings with it new challenges in bridging the gap between modeling and experiments. Specimen at the nanoscale reveals a shape- and size-dependency of intrinsic physical, chemical and mechanical properties, because of the contribution of the surface atoms and the confined volume.

In this type of nano-objects, typical size scales range from a few dozen atoms to about 106 atoms, while time scales range from femtoseconds of electronic transitions to days or months of nanoparticle aging. The problem of modeling these objects is therefore intrinsically multi-scale both spatially and temporally and addresses both the properties of individual lattice defects (dislocations, grain boundaries, interfaces etc.), and the interaction between them in confined volumes. Several calculation tools are therefore necessary, such as electronic structure calculations DFT and TDDFT, atomistic simulations, dynamics simulations, accelerated dynamics and reconstructing (free) energy pathways, effective lattice models to continuum model and machine learning methods to derive accurate and flexible interatomic potentials from DFT data.

The growing capabilities of experiments in revealing the underlying microstructural mechanisms during the deformation or aging, in synergy with modeling results, brings us towards a better understanding on mechanical and kinetical properties at the nanoscale.

This symposium is aimed at presenting the recent advances in the study of environmental, mechanical and kinetic properties at the nanoscale from the perspectives of theory, simulations, and experiment, and how they are bridged. The symposium will bring together scientists employing a broad range of experimental and computational techniques, from the atomic to the continuum, with an emphasis on the synergy between different disciplines.

Topics will include (but will not be limited to):

  • Atomistic simulations of lattice defects.
  • Dislocation dynamics simulations.
  • Interaction between dislocations and planar defects (grain boundaries and interfaces).
  • Thermally activated microstructural processes.
  • Experimental characterization of plasticity and microstructure at the nanoscale.