Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Timothy Campbell; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta; Shuji Ogata; Stephen Rodgers

doi:10.1103/PhysRevLett.82.4866

Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers

Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, Priya Vashishta, Shuji Ogata, and Stephen Rodgers

Phys. Rev. Lett. 82, 4866 – Published 14 June 1999

Abstract

Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity $60 %$ higher than that of oxygen. A stable 40 Å thick amorphous oxide is formed; this is in excellent agreement with experiments.

Received 18 November 1998

DOI:https://doi.org/10.1103/PhysRevLett.82.4866

Authors & Affiliations

Timothy Campbell, Rajiv K. Kalia, Aiichiro Nakano, and Priya Vashishta

Concurrent Computing Laboratory for Materials Simulations, Department of Physics and Astronomy and Department of Computer Science, Louisiana State University, Baton Rouge, Louisiana 70803

Shuji Ogata