Applications of Accelerated Molecular Dynamics in Materials Science

Blas Uberuaga
Los Alamos National Laboratory
Materials Science and Technology Division

Atomistic simulations have become a valuable tool in understanding materials at the atomic scale. By directly integrating F=ma, we can follow the motion of individual atoms as they respond to changes in stress, temperature, or pressure. However, the key limitation of this approach, molecular dynamics, is the accessible time scale: molecular dynamics can typically only follow the dynamics of a system for at most nanosecond time scales. In recent years, new methods, the so-called accelerated molecular dynamics (AMD) methods, have extended the accessible time scales of atomistic simulations. I will describe examples of AMD simulations of materials systems in which new insights are gained as a direct result of the longer simulation time scale. I will focus on applications in radiation damage science, where we have discovered a number of new atomistic mechanisms with these methods that change our perspective on how materials under irradiation might behave in certain circumstances.

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