AVS 47th International Symposium
    Surface Science Tuesday Sessions
       Session SS3+MC-TuM

Invited Paper SS3+MC-TuM1
Twenty-First Century Modeling: Multiscale Coupling and its Impact on Surface and Interface Science

Tuesday, October 3, 2000, 8:20 am, Room 210

Session: Technique Innovations: Experiment, Theory and Simulation
Presenter: E.A. Carter, University of California, Los Angeles
Correspondent: Click to Email

Multiscale modeling is all the rage among computational material scientists in this new century. This refers to a type of simulation which considers phenomena whose length and/or time scales span several - possibly many - orders of magnitude. Examples of such phenomena include, e.g., time scale disparities in surface diffusion and thin film growth, length scale disparities in corrosion-induced cracking of solid materials, etc. In the first example, surface diffusion is "fast" while the flux of material is "slow". In the second example, corrosion involves chemical reactions on the atomic scale while cracking takes place on the meso-to-macroscale. Future materials modeling will account for the complexities across scales. An overview will be given of new techniques being developed that: (i) provide a first principles quantum mechanical description of thousands of atoms (via a linear scaling kinetic energy density functional - KEDF - theory); (ii) couple atomic level interactions, described by KEDF molecular dynamics simulations, to quasi-continuum simulationsof behavior on the micron scale; and (iii) connect first principles quantum mechanics calculations to cohesive zone continuum mechanics simulations of crack propagation in solids. The impact of such coupled simulations on understanding how surface and interface phenomena affect materials behavior on scales beyond the atomic will be emphasized.