Topological Extraction and Tracking of Defects in Crystal Structures
Interfaces between materials with different mechanical properties play an important role in technical applications. Nowadaysmolecular dynamics simulations are used to observe the behavior of such compound materials at the atomic level. Due to different atom crystal sizes,dislocations in the atom crystal structure occur once external forces are applied, and it has been observed that studying the change of thesedislocations can provide further understanding of macroscopic attributes like elasticity and plasticity. Standard visualization techniques such as the rendering of individual atoms work for 2D data or sectional views; however, visualizingdislocations in 3D using such methods usually fail due to occlusion and clutter. In this work we propose to extract and visualize the structure ofdislocations, which summarizes the commonly employed filtered atomistic renderings into a concise representation. The benefits of our approach are clearer images while retaining relevant data and easier visual tracking of topological changes over time.
KeywordsTopological Analysis Colloidal Crystal Neighborhood Graph Skeletonization Algorithm Molecular Dynamics Data
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This work is partially funded by Deutsche Forschungsgemeinschaft (DFG) as part of SFB 716. The work of J. Comba and C. Dietrich is supported by CNPq grant 485853/ 2007-0.
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