This meeting is focused on the application of first-principles computer simulations to the study of the microscopic aspects that determine the mechanical behaviour of materials. This includes the structure and interaction of the atomic-scale defects (crack tips, dislocation cores, grain boundaries, etc) involved in macroscopic failure, the mechanical and electronic transport properties of nanocontacts and biological molecules, and the interaction between nanoasperities (tips) and surfaces which is behind both the operation of the scanning probes and the tribological contact between two materials.
All these problems share an essentially multi-scale nature that is not amenable to a hierarchical or sequential treatment of the different length (or time) scales: the breaking and formation of atomic bonds are dynamically coupled by long-range interactions (elasticity) to the macroscopic boundary conditions (deformation, load) imposed. Thus, a reliable prediction of mechanical properties requires the coupling of first-principles simulations, describing the atomic bonding with chemical accuracy, with classical atomistic and continuum descriptions. The mechanical and transport properties of nanometer-size contacts and biomolecules, experimentally characterized in detail in the last few years, provide a natural testing ground for the development of theoretical methodologies designed to bridge the length and time scales.
The meeting will gather leading experimental and theoretical researchers from Physics, Chemistry, Materials and Life Sciences in order to define the core issues and current challenges in Nanomechanics: merging quantum mechanical methods with the complementary but largely separate methodologies dealing with the different larger scales; bridging the gap between simulations and experiments; and providing a necessary unified perspective that spans beyond the boundaries of traditional scientific disciplines.
(Fritz-Haber-Institut der MPG)
(Universidad Autonoma de Madrid)