Mixture and density functional theories for shock induced reactions

Abstract eng:
Past two decades have seen a significant amount of interest in understanding the mechanics of binary functional reactive materials, their constitutive relations, effect of impact of shock waves and their exothermic reactions. In this paper, the formulation of constitutive relations, propagation shock waves and shock induced chemical reactions are studied in the frameworks of non-equilibrium thermodynamics and mixture theory. Numerical results include shock induced reactions in binary material combinations of aluminum-nickel; and aluminum and iron oxide. The modeling included selection of internal variables and thermodynamic fluxes. Because the mixture theory was in the framework of continuum framework and there were only limited number of experimental results, determination of material reaction constants are discussed in the framework of quantum mechanics based density functional theory.

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