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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

  • Vikas Tomar (a1) and Min Zhou (a2)


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.



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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

  • Vikas Tomar (a1) and Min Zhou (a2)


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