--------------------------------------------------------------------
   COLLOQUIUM OF THE LABORATORY FOR COMPUTER DESIGN OF MATERIALS        
        Institute for Computational Sciences and Informatics	
                           (CSI 898-Sec 001) 
--------------------------------------------------------------------

                   COMPUTER SIMULATION OF MATERIALS:
               Atomic interactions to mechanical behavior

			       Yuri Mishin
	    Department of Materials Science and Engineering
   Virginia Polytechnic Institute & State University, Blacksburg, VA

Methods of atomistic computer simulation of materials are reviewed and
illustrated by applications to materials engineering problems. The emphasis
is placed on simulation techniques using many-body interatomic potentials
fit to both experimental properties of the material and a large database of
first-principles data. The incorporation of first-principles data helps us
bridge the existing gap between semi-empirical and first-principles methods
in materials modeling, and improve the transferability of the potentials to
various configurations encountered in atomistic simulations.  Simulation
techniques based on interatomic potentials allow us to model large ensembles
of atoms (millions and more) and extend the time scale of molecular-dynamics
simulations to microseconds and longer. This, in turn, gives access to such
processes as atomic diffusion, surface growth, plastic deformation, and
fracture. The atomistic simulation methods are illustrated by two examples:
(1) modeling of atomic transport (diffusion and electromigration) along
grain boundaries in advanced interconnects for integrated circuits, and (2)
fracture of electronic and structural materials by the mechanism of
time-dependent interfacial decohesion. These and other examples share the
same basic approach: from atomic interaction models to advanced simulation
methods, and from those to a fundamental understanding of phenomena and
improved service characteristics of materials.

                          Monday , April 17, 2000
                                  4:30 pm
                        Room 206, Science & Tech. I

Refreshments will be served.
----------------------------------------------------------------------
Find the schedule at http://csi.gmu.edu/lcdm/seminar/schedule.html