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     COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                                AND 
           THE DEPARTMENT OF COMPUTATIONAL & DATA SCIENCES
                            (CSI 898-Sec 001)
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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, Philadelphia, PA

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 
                          Fairfax Campus

Refreshments will be served at 4:15 PM.
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Find the schedule at http://www.cmasc.gmu.edu/seminars.htm