COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER AND THE DEPARTMENT OF COMPUTATIONAL AND DATA SCIENCES – Local Structure Analysis in Simulated Materials via Voronoi Topology – Emanuel A. Lazar
COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
AND THE DEPARTMENT OF COMPUTATIONAL AND DATA SCIENCES (CSI 898-Sec 001)
Local Structure Analysis in Simulated Materials via Voronoi Topology
Emanuel A. Lazar
Laboratory for Research on the Structure of Matter
School of Engineering and Applied Science
University of Pennsylvania
Describing how atoms are arranged in real and simulated materials is a very natural problem that arises in numerous computational materials science applications. However, aside from perfect crystals, insightful yet tractable descriptions of local arrangements of atoms can be tricky to develop. We consider several conventional order-parameter methods for describing local structure and highlight their theoretical and practical limitations. We then introduce a topological approach more naturally suited for structure analysis and highlight its versatility and robustness. In particular, the Voronoi tessellation method can aid in the study of materials at high temperatures, close to melting, without uncontrolled modification of raw data. Applications to the study of grain boundary evolution and melting will be briefly presented.
September 26, 2016, 4:30 pm
Exploratory Hall, Room 3301
Refreshments will be served at 4:15 PM.
Find the schedule at http://www.cmasc.gmu.edu/seminars.htm