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   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS        
                   School of Computational Sciences     
                           (CSI 898-Sec 001) 
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            Atomistic modeling of diffusion processes 
                    in crystalline materials

                            Yuri Mishin
   School of COmputational Sciences, George Mason University

This talk gives an overview of the methodology, recent progress and
current status of atomistic computer simulations of diffusion in 
crystalline materials. Several approaches are discussed, including 
novel molecular dynamics and on-the-fly Monte Carlo methods. For 
ordered intermetallic compounds, understanding the underlying
diffusion mechanisms is the key step of the calculation. This 
problem is analyzed by using the NiAl and TiAl compounds as 
examples of vacancy jumps associated to collective transitions 
involving two atoms and atomistic methods for the calculation 
of the diffusion coefficients.

                         Monday , October 27, 2003
                                  4:30 pm
                        Room 206, Science & Tech. I

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