Title:	VISUAL ANALYSIS OF DEFECT CLUSTERING IN ATOMISTIC SIMULATION OF THE IRRADIATION PROCESS
Author(s):	Guoqing Wu and Deye Lin
ISBN:	978-989-8533-66-1
Editors:	Yingcai Xiao and Ajith P. Abraham
Year:	2017
Edition:	Single
Keywords:	Visual analysis, molecular dynamics, Voronoi tessellation, defect identification, cluster analysis
Type:	Full Paper
First Page:	173
Last Page:	180
Language:	English
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Paper Abstract:	Large-scale time-varying 3D positional atomistic data are rich in information and attractive in interactive visual analysis. In this paper, we demonstrate an effective-efficient scheme to support visualization of the atom-position datasets generated in molecular dynamics simulations of the irradiation process. In this scheme, we analyze the atomic positions in the crystal, identify all vacancy and interstitial defects, obtain insight into the defect clustering and visualize them. We evaluate the scheme with high energy irradiation damage simulation data of metal Zr. The result is a better understanding of material structure and properties which is difficult to get using conventional visualization toolkits. The proposed method has potential applications in a wide range of simulated or experimental particle data.
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