Nanotech 2002 Vol. 2
Nanotech 2002 Vol. 2
Technical Proceedings of the 2002 International Conference on Computational Nanoscience and Nanotechnology

Extended-Scale Atomistics Chapter 8

Temperature Accelerated Dynamics: Introduction and Application to Crystal Growth

Authors: F. Montalenti

Affilation: Los Alamos National Laboratory, United States

Pages: 132 - 135

Keywords: temperature accelerated dynamics, surface diffusion, crystal growth

Temperature accelerated dynamics (TAD) simulations allow one to reach long time scales without needing any a priori information on the system dynamics. As a consequence, TAD is a powerful method for simulating complex phenomena where the dynamics is highly unpredictable and the time scale is longer than the one reachable by standard molecular dynamics (ns-us). In this paper we focus our attention on crystal growth. We give an overview of the TAD method, and we demonstrate that at low temperatures a TAD simulation can be faster than a standard molecular dynamics simulation by several orders of magnitude, allowing one to match typical experimental time scales of seconds or longer. Moreover, we explicitely show how critical it is to match the experimental time scale, in order to predict the correct geometry of the growing surface.

ISBN: 0-9708275-6-3
Pages: 504