Abstract:
In FY17, the USDOE Exascale Computing Project (ECP) initiated projects to design and develop simulation codes to use exascale computing. This application development is organized around computational motifs. Here, we present an overview of the motifs of computational materials science, from the "particles" using by molecular dynamics to the "grids" using by phase-field models and the various solution algorithms such as FFTs. Examples will be taken from the co-design centers ExMatEx and CoPA, as well as the application development project ExaAM. This project includes an integration of all the computational components of the metal additive manufacturing (AM) process into a coupled exascale modeling environment, where each simulation component itself is an exascale simulation. What has emerged is that exascale computing will enable AM process modeling at the fidelity of the microstructure. Here we discuss what this means, in particular, tight coupling of Process-Structure-Property calculations. Macroscopic continuum codes (ALE3D, Truchas and OpenFOAM) are used to simulate melt-refreeze, within which mesoscopic codes (Phase-field and Cellular Automata) are used to simulate the development of material microstructure. This microstructure is then used by polycrystal plasticity codes (ExaConstit) to calculate local material properties. The project is driven by a series of demonstration problems that are amenable to experimental observation and validation. We present our coupled exascale simulation environment for additive manufacturing and its initial application to AM builds.
Bio:
Jim Belak is an Applied Scientist in the Materials Science Division at Lawrence Livermore National Laboratory. His career has centered around the application of High Performance Computing to equilibrium and non-equilibrium problems in Condensed Matter Physics, including: order-disorder phase transition in solids; indentation, metal cutting and tribology of interfaces; shock propagation and spallation fracture; structure and dynamics of grain boundaries and defects in solids; and kinetics of phase evolution in extreme environments. These applications have required the development of new algorithms and application codes for emerging high performance parallel computers and the use of novel x-ray synchrotron techniques (3D x-ray tomography and small-angle x-ray scattering) to guide and validate the simulations. Currently, Jim co-leads the Exascale Co-design Center for Materials in Extreme Environments (ExMatEx) (http://science.energy.gov/ascr/research/scidac/co-design/, www.exmatex.org).