Topological extraction and tracking of defects in crystal structures

Abstract

Interfaces between materials with different mechanical properties play an important role in technical applications. Nowadays molecular 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 these dislocations 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, visualizing dislocations in 3D using such methods usually fail due to occlusion and clutter. In this work we propose to extract and visualize the structure of dislocations, 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.