High-Performance Computing in Materials Science (HPC)
A novel approach to study dislocation density tensors and lattice-rotation patterns in atomistic simulations
C. Begau, J. Hua, A. Hartmaier.
Journal of the Mechanics and Physics of Solids, 60, 711-722, (2012)
Crystal plasticity caused by the nucleation and interaction of dislocations is an important aspect in crystal deformation. Recent nanoindentation experiments in single crystals of copper or aluminum revealed large deviations in the lattice rotation and an inhomogeneous distribution of the dislocation density in the plastic zone under the indenter tip. Molecular dynamics simulations offer the possibility to study the origin of these phenomena on an atomistic scale, but require sophisticated analysis routines in order to deal with the massive amount of generated data. Here a new efficient approach to analyze atomistic data on the fly during the simulation is introduced. This approach allows us to identify the dislocation network including Burgers vectors on the timescale of picoseconds and below. This data does not only reveal the evolution of dislocation structures, but it offers the possibility to quantify local dislocation density tensors calculated on an atomic level. The numerical results are compared with experimental data from the literature. The presented approach provides useful insight into the active deformation mechanisms during plastic deformation that will help us to bridge simulations on atomic scales and continuum descriptions.
Keyword(s): Dislocations;Indentation and hardness;Numerical algorithms