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A Molecular Dynamics Simulation Framework for an Al+Fe2O3 Reactive Metal Powder Mixture

Published online by Cambridge University Press:  15 March 2011

Vikas Tomar and
Min Zhou
Vikas Tomar
Affiliation:
The George W Woodruff School of Mechanical Engineering Georgia Institute of Technology Atlanta, Georgia 30332, U.S.A.
Min Zhou
Affiliation:
The George W Woodruff School of Mechanical Engineering Georgia Institute of Technology Atlanta, Georgia 30332, U.S.A.
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Abstract

This work focuses on the development of a classical molecular dynamics (MD) framework that can be used to analyze the quasi-static strength, elastic-constants, and dynamic strength of nanostructured Fe2O3+Al reactive metal powder (NRMP) mixtures. An interatomic potential is developed for the Fe2O3+Al NRMP system, accounting for the behavior of Al, Fe, Fe-Al intermetallics, Fe2O3, and Al2O3. This potential can be regarded as a generalization and combination of several existing potentials for the individual components in the system. The potential incorporates electronegativity equalization to account for pressure-induced phase transformation. In addition, the parameter set of the potential is capable of predicting the elastic properties of components over a range of 0 - 900 K.

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