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A Study of Shock-Wave Propagation in Single Crystalline fcc-Al and α-Fe2O3 and an Interface between Two Such Phases Using MD Simulations

Published online by Cambridge University Press:  26 February 2011

Vikas Tomar  and
Min Zhou
Vikas Tomar
Affiliation:
[email protected], University of Notre Dame, Aerospace and Mechanical Engineering, United States
Min Zhou
Affiliation:
[email protected], Georgia Institute of Technology, Mechanical Engineering, United States
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Abstract

This research focuses on shock wave propagation in <100>, <110>, and <111> oriented single crystalline Al, <0001> oriented single crystalline Fe2O3, and an interface between the {100} surface of Al and the {0001} surface of Fe2O3. An interatomic potential is developed to describe interatomic interactions in the Fe+Al+Fe2O3+Al2O3 material system. The potential is capable of describing the behaviors of Fe, Al, Fe2O3, and Al2O3 as well as of composites consisting of any combination of these components. The analyses in single crystals focus on the relationships between the shock wave velocity (US) and the particle velocity (UP) as a function of single crystalline orientation. Calculations also focus on the formation and propagation of defects. The analyses reveal that the US-UP relationship as well as the type and the extent of deformation strongly depend on the crystallographic orientation. The interfacial shock wave propagation analyses focus on the change in atomic structure near the interface as a function of UP. Calculations show that there is a threshold UP value above which the atomic structure on both sides of the interface undergoes significant changes which are accompanies by enhanced increase in temperature and pressure relative to what is seen in both phases when they are deformed alone. This observation suggests a possibility that this threshold may represent the onset of a shock-induced reactive structural change.

Keywords

Alshock loadingnanoscale
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 896: Symposium H – Multifunctional Energetic Materials , 2005 , 0896-H08-03
Copyright
Copyright © Materials Research Society 2006

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References

REFERENCES

Gale, J. D., and Rohl, A. L. (2003). “The general utility lattice program (GULP).” Mol. Sim., 29(5), 291–341.Google Scholar
Germann, T. C., Holian, B. L., and Lomdahl, P. S. (2000). “Orientation dependence in molecular dynamics simulations of shocked single crystals.” Phys. Rev. Lett., 84(23), 5351–5354.Google Scholar
Marsh, S. P. (1980). “LASL shock hugoniot data.” University of California Press, Berkely and Los Angeles.Google Scholar
Hardy, R. J. (1981). “Formulas for determining local properties in molecular dynamics simulations: Shock waves.” J. Chem. Phys., 76, 622.Google Scholar
Tomar, V., and Zhou, M. “A molecular dynamics simulation framework for an Al+Fe2O3 reactive metal powder mixture.” in Nanoscale Materials and Modeling-Relations Among Processing, Microstructure and Mechanical Properties, Materials Research Society Proceedings, Eds. Anderson, Peter M., Foecke, Timothy, Misra, Amit, Rudd, Robert E. Vol.821, pp. 319–325.Google Scholar
Tomar, V., and Zhou, M. “Strength analyses of Fe2O3+Al nanocomposites using classical molecular dynamics.” In print in the proceedings of the ASME-IMECE 2005, Orlando-Florida.Google Scholar
Tomar, V. (2005). Atomistic modeling of the Al+Fe2O3 material system using classical molecular dynamics. Mechanical Engineering. Atlanta, Georgia Institute of Technology. PhD: 295.Google Scholar
Tomar, V. and M. Zhou (2006). “Classical molecular-dynamics potential for the mechanical strength of nanocrystalline composite fcc-Al+a-Fe2O3.” Phys Rev B Submitted.Google Scholar
Zhou, M. (2003). “A new look at the atomic level virial stress- On continuum-molecular system equivalence.” Proc. Royal Soc. London A, 459, 2347–2392.Google Scholar
Zimmerman, J. A., Webb, E. B., Hoyt, J. J., Jones, R. E., Klein, P. A., and Bammann, D. J. (2004). “Calculation of stress in atomistic simulation.” Mod. Sim. Mat. Sci. Engg., 12, S319-S332.Google Scholar