ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomic assembly of thin film materials

X. W. Zhou, D. A. Murdick, B. Gillespie, J. J. Quan, H. N. G. Wadley, R. Drautz, D. Pettifor.

T. Chandra, K. Tsuzaki, C. Ravindran,

5th International Conference on Processing and Manufacturing of Advanced Materials Vancouver, CANADA, JUL 04-08, 2006 Minerals, Met & Mat Soc, 539-543, 3528-3533, (2007)

The atomic-scale structures and properties of thin films are critically determined by the various kinetic processes activated during their atomic assembly. Molecular dynamics simulations of growth allow these kinetic processes to be realistically addressed at a timescale that is difficult to reach using ab initio calculations. The newest approaches have begun to enable the growth simulation to be applied for a wide range of materials. Embedded atom method potentials can be successfully used to simulate the growth of closely packed metal multilayers. Modified charge transfer ionic + embedded atom method potentials are transferable between metallic and ionic materials and have been used to simulate the growth of metal oxides on metals. New analytical bond order potentials are now enabling significantly improved molecular dynamics simulations of semiconductor growth. Selected simulations are used to demonstrate the insights that can be gained about growth processes at surfaces.

Keyword(s): molecular dynamics; vapor deposition; interatomic potentials; magnetic tunneling junctions; molecular-beam epitaxy; giant magnetoresistance; GaAs surfaces; multilayers; defects; stoichiometry; simulations; potentials; deposition
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