Multiple time scale simulations of metal crystal growth reveal the importance of multiatom surface processes.
A method for extending atomistic computer simulations of solids beyond the nanosecond time scale was used to simulate metal crystal growth on the time scale of laboratory experiments. Transitions involving concerted motion of multiple atoms on the crystal surface are found to lead to remarkably smooth growth of pure Al(100). Cu(100) is found to grow with a rougher surface, consistent with experiments. Not only is the activation energy of the multiatom Al processes surprisingly low, but vibrational entropy also favors processes where many atoms are displaced.
Henkelman
Graeme
G
Department of Chemistry 351700, University of Washington, Seattle, Washington 98195-1700, USA.
Jónsson
Hannes
H