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Modeling the structure and dynamics of glasses using ab initio and classical computer simulations

Miguel A. Gonzalez 

Institut Laue Langevin (ILL), 6 Rue Jules Horowitz, Grenoble, France


Computer simulations are nowadays an ubiquitous tool in all branches of science. Their utility is particularly evident when investigating the behavior of disordered systems, as the determination of the structural and dynamical properties of non-crystalline materials is a extremely difficult task because any scientific insight must be achieved without the mathematical amenities useful in the crystalline solid state. Therefore a true understanding of the microscopic origin of the properties of glasses requires the combined use of multiple experimental techniques together with modern modeling capabilities. Here I will review the use of ab initio and classical Molecular Dynamics simulations as a tool to enhance the output and our understanding of experimental data. In particular the case of neutron scattering will be considered, as the characteristics of this technique and the typical time and length scales covered by modern neutron instruments match the properties that can be easily computed by means of standard MD simulations. Examples of recent research on the structure and dynamics of ionic and molecular glasses will serve to show the potential of modeling techniques, as well as the present limits and future possibilities.


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Presentation: Invited at E-MRS Fall Meeting 2007, Symposium F, by Miguel A. Gonzalez
See On-line Journal of E-MRS Fall Meeting 2007

Submitted: 2007-05-13 17:10
Revised:   2009-06-07 00:44