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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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                Metals Near Quantum Critical Points: 
                 Sc_3In, Ni_3Al, Ni_3Ga and Ni_3In 

                            Aaron Aguayo 
              Center of Computational Materials Science
              Naval Research laboratory, Washington D.C.

I will discuss tight-binding (TB) calculations on Mg on a variety of
crystal structures using the NRL-TB model derived to fit accurately
first-principles results. The calculations correctly predict hcp as
the stable crystal structure. This model reproduces experimental
measurements for a range of material properties, such as elastic
constants and phonon frequencies. It correctly describes slabs as
approximate systems for surfaces. This TB model also describes the
energy of a small isolated cluster for different interatomic distances.
In addition, we performed molecular-dynamics simulations at various
temperatures to compute the Debye-Waller factor and the thermal
expansion coefficient. Both quantities were found to be in good
agreement with experimental data. 

                         Monday , April 21, 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.csi.gmu.edu/lcdm/seminar/schedule.html