Section: Application Domains
Material physics
Participants : Olivier Coulaud, Pierre Esterie.
Due to the increase of available computer power, new applications in nano science and physics appear such as study of properties of new materials (photovoltaic materials, bio and environmental sensors, ...), failure in materials, nanoindentation. Chemists, physicists now commonly perform simulations in these fields. These computations simulate systems up to billion of atoms in materials, for large time scales up to several nanoseconds. The larger the simulation, the smaller the computational cost of the potential driving the phenomena, resulting in low precision results. So, if we need to increase the precision, there are two ways to decrease the computational cost. In the first approach, we improve algorithms and their parallelization and in the second way, we will consider a multiscale approach.
A domain of interest is the material aging for the nuclear industry. The materials are exposed to complex conditions due to the combination of thermomechanical loading, the effects of irradiation and the harsh operating environment. This operating regime makes experimentation extremely difficult and we must rely on multiphysics and multiscale modeling for our understanding of how these materials behave in service. This fundamental understanding helps not only to ensure the longevity of existing nuclear reactors, but also to guide the development of new materials for 4th generation reactor programs and dedicated fusion reactors. For the study of crystalline materials, an important tool is dislocation dynamics (DD) modeling. This multiscale simulation method predicts the plastic response of a material from the underlying physics of dislocation motion. DD serves as a crucial link between the scale of molecular dynamics and macroscopic methods based on finite elements; it can be used to accurately describe the interactions of a small handful of dislocations, or equally well to investigate the global behavior of a massive collection of interacting defects.
To explore i.e. to simulate these new areas, we need to develop and/or to improve significantly models, schemes and solvers used in the classical codes. In the project, we want to accelerate algorithms arising in those fields. We will focus on the following topics (in particular in the currently under definition OPTIDIS project in collaboration with CEA Saclay, CEA Iledefrance and SIMaP Laboratory in Grenoble) in connection with research described at Sections 3.4 and 3.5.

The interaction between dislocations is long ranged ($O(1/r)$) and anisotropic, leading to severe computational challenges for largescale simulations. In dislocation codes, the computation of interaction forces between dislocations is still the most CPU time consuming and has to be improved to obtain faster and more accurate simulations.

In such simulations, the number of dislocations grows while the phenomenon occurs and these dislocations are not uniformly distributed in the domain. This means that strategies to dynamically construct a good load balancing are crucial to acheive high performance.

From a physical and a simulation point of view, it will be interesting to couple a molecular dynamics model (atomistic model) with a dislocation one (mesoscale model). In such threedimensional coupling, the main difficulties are firstly to find and characterize a dislocation in the atomistic region, secondly to understand how we can transmit with consistency the information between the two micro and meso scales.