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           COLLOQUIUM OF THE COMPUTATIONAL MATERIALS SCIENCE CENTER
                             College of Science
                      (CDS Department CSI 898-Sec 001)
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    "Defects in Materials: Computational Approaches at the Atomic Scale."

                      Daniel K. Finkenstadt
            Computational Materials Science Center, 
         U.S. Naval Research Laboratory, Washington DC

Defects pose a challenge for materials simulations, both for the extended,
3-dimensional character of defects, and also because of the distorted
positions of atoms in the nearby lattice. While first-principles approaches
have had great success in describing ordered, perfect crystals, there is still
much work to be done in describing extended structures, such as precipitates
in alloys, long-range compositional fluctuations near interfaces and motion of
defects. In this talk, I will present three topics: (1) multiple-scattering /
cluster-variational approaches for describing precipitates in
chemically-disordered solid-solutions, (2) molecular dynamics of point-defect
motion in radiation-damaged materials, and (3) tight-binding calculations of
electronic properties in edge-distorted graphene, the world's first
two-dimensional material. These topics show the broad range of interesting
materials properties that can be accurately studied using a combination of
modern computational methods.
  
                          Febraury 19, 4:30 pm
                   Room 301, Research I, Fairfax Campus

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