The Research And Implementation Of3D Visualization For Crystal Dislocations In Molecular Dynamics

With the development of modern science and technology, the technique of3Dvisualization has been gradually known and recognized by most of people, and themain feature of it is the ability to show the models and3D scene intuitively in vision,which is helpful to us for analyzing and understanding the models. The application of3D visualization technology to the field of molecular dynamics is improving theconventional research ways, such as analyzing data by calculating results andobserving the data by2D images inconveniently. This way can make the3D structureamong atoms be observed easily, which is convenient to research the crystaldislocations and other important material properties. The thesis focuses on the researchand implementation of3D visualization for crystal dislocations in molecular dynamics,and its content includes the following two parts:(1) According to the relevant theory and the data characteristics of crystaldislocations, the thesis uses an appropriate skeleton extraction algorithm to analyze,deform, thin the3D crystal dislocation models. The inputs of this algorithm are thosekey crystal data calculated by the available molecular dynamics simulation software.Those data parameters are related to atoms, such as coordinates, type, speed, qualityand so on. By the processes of contraction and merge of dislocations in the crystalstructure, the algorithm can identify the crystal dislocation lines ultimately.(2) Based on the study of the current visualization softwares for moleculardynamics, the thesis makes a deep analysis of OpenGL rendering techniques andmethods. By the platform-independent, C++-based GUI application development framework Qt and OpenGL, the thesis designs and develops a3D visualizationprototype system for the identification of crystal dislocations. The prototype willprovide a better support for further research on the material properties in moleculardynamics.