Berlin 2012 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Aktualisierungen | Downloads | Hilfe
MM: Fachverband Metall- und Materialphysik
MM 17: Poster Session
MM 17.75: Poster
Montag, 26. März 2012, 17:00–19:00, Poster B
NanoSculpt: a tool for generating arbitrarily shaped structures for atomistic simulations — •Martin Hummel1, Siegfried Schmauder1, and Erik Bitzek2 — 1IMWF, Universität Stuttgart — 2Dept. Werkstoffwissenschaften, WW1, Universität Erlangen-Nürnberg
Atomistic simulation methods are becoming increasingly popular in the study of mechanical properties of materials. In particular in combination with in-situ experiments they allow the identification and detailed study of deformation mechanism. However, replicating experimentally studied specimens on the atomic scale still is an almost artisanal process. Commonly used approaches include the use of cutting planes or analytical mathematical expressions to generate geometrical shapes, or, in case of polycrystals, the use of Voronoi tessellation. Simulations using such simplified structures are very successful in providing generic information, however the specific deformation mechanisms of particular structures may depend sensitively on theire complex shape. Here we present an open-source software tool to generate complex 3D shapes for the use in atomistic simulations directly from experimental or simulation data. The tool is based on the ray-crossing algorithm from computational geometry to determine whether a given point lies inside a polyhedron. It requires triangulated surface meshes, which are commonly generated by serial sectioning or tomography methods, or can be extracted from grain growth or phase field simulations. Presented examples include grains reconstructed from serial sectioning and experiments, precipitates, nano-foams, and surface structures.