Numerical algorithms in material science

Опубликовано 6 сентября 2016, 17:08

The talk will consist of two parts. In the first part, I will present prior work aimed at developing new algorithms for materials science applications. I developed a novel numerical method to optimize the shape of mechanical parts and maximize their strength. This optimization problem was extremely challenging as it involved changing the topology and therefore classical optimization methods do not apply. A similar idea can be applied to model shape memory alloys and plasticity in metals. In this project, the optimization led to the construction of a tree of laminated microstructures. Constraints from mechanical equilibrium were used to construct an adaptive tree and to determine the optimal number of levels. The second part involves more recent work. I will present the implementation of a new heat flux algorithm to understand failures in micro-devices in LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator); LAMMPS is a high performance code which was benchmarked on Blue Gene L with 90 parallel efficiency. Also I am currently extending the capabilities of ParaDiS (Parallel Dislocation Simulator), another high performance code which has run on 135k processors of Blue Gene L.