Grain size effects on Ni/Al nanolaminate combustion

Abstract

Reactions in Ni/Al nanolaminates exhibit high combustion temperatures and wave speeds that are customizable through changes to nanostructure. Nanolaminates fabricated via vapor deposition exhibit columnar grains with average diameters on the order of the individual layer thickness; yet, their role on nanolaminate combustion has not been previously investigated. The current work uses molecular dynamics simulations to elucidate the effect of grain size on reaction rates and combustion temperatures in Ni/Al nanolaminates. Decreasing grain size is shown to increase reaction rates as well as increase peak temperatures consistent with the excess enthalpy of smaller grain sizes. Additionally, grain boundaries provide heterogenous nucleation sites for the diffusion-restricting B2–NiAl phase. Focusing on Ni diffusion into liquid Al, an effective diffusion coefficient is computed as a function of grain size, which may be used in thermodynamic models for this stage of the reaction.

This is a preview of subscription content, access via your institution.

Figure 1:
Figure 2:
Figure 3:
Figure 4:
Figure 5:
Figure 6:
Figure 7:
Figure 8:
Figure 9:

References

  1. 1.

    A.S. Rogachev: Exothermic reaction waves in multilayer nanofilms. Russ. Chem. Rev. 77, 21 (2008).

    CAS  Article  Google Scholar 

  2. 2.

    A.S. Mukasyan, A.S. Rogachev, and S.T. Aruna: Combustion synthesis in nanostructured reactive systems. Adv. Powder Technol. 26, 954 (2015).

    CAS  Article  Google Scholar 

  3. 3.

    X. Zhou, R. Shen, Y. Ye, P. Zhu, Y. Hu, and L. Wu: Influence of Al/CuO reactive multilayer films additives on exploding foil initiator. J. Appl. Phys. 110, 094505 (2011).

    Article  Google Scholar 

  4. 4.

    X. Qiu, R. Tang, R. Liu, H. Huang, S. Guo, and H. Yu: A micro initiator realized by reactive Ni/Al nanolaminates. J. Mater. Sci.: Mater. Electron. 23, 2140 (2012).

    CAS  Google Scholar 

  5. 5.

    R. Knepper, M.R. Snyder, G. Fritz, K. Fisher, O.M. Knio, and T.P. Weihs: Effect of varying bilayer spacing distribution on reaction heat and velocity in reactive Al/Ni multilayers. J. Appl. Phys. 105, 083504 (2009).

    Article  Google Scholar 

  6. 6.

    O. Politano and F. Baras: Molecular dynamics simulations of self-propagating reactions in Ni–Al multilayer nanofoils. J. Alloys Compd. 652, 25 (2015).

    CAS  Article  Google Scholar 

  7. 7.

    S. Jayaraman, A.B. Mann, T.P. Weihs, and O.M. Knio: A numerical study of unsteady self-propagating reactions in multilayer foils. Symp. (Int.) Combust. 27, 2459 (1998).

    Article  Google Scholar 

  8. 8.

    A.B. Mann, A.J. Gavens, M.E. Reiss, D. Van Heerden, G. Bao, and T.P. Weihs: Modeling and characterizing the propagation velocity of exothermic reactions in multilayer foils. J. Appl. Phys. 82, 1178 (1997).

    CAS  Article  Google Scholar 

  9. 9.

    A.J. Gavens, D. Van Heerden, A.B. Mann, M.E. Reiss, and T.P. Weihs: Effect of intermixing on self-propagating exothermic reactions in Al/Ni nanolaminate foils. J. Appl. Phys. 87, 1255 (2000).

    CAS  Article  Google Scholar 

  10. 10.

    J.C. Crone, J. Knap, P.W. Chung, and B.M. Rice: Role of microstructure in initiation of Ni–Al reactive multilayers. Appl. Phys. Lett. 98, 141910 (2011).

    Article  Google Scholar 

  11. 11.

    A.S. Rogachev, S.G. Vadchenko, F. Baras, O. Politano, S. Rouvimov, N.V. Sachkova, M.D. Grapes, T.P. Weihs, and A.S. Mukasyan: Combustion in reactive multilayer Ni/Al nanofoils: Experiments and molecular dynamic simulation. Combust. Flame 166, 158 (2016).

    CAS  Article  Google Scholar 

  12. 12.

    V. Turlo, O. Politano, and F. Baras: Alloying propagation in nanometric Ni/Al multilayers: A molecular dynamics study. J. Appl. Phys. 121, 055304 (2017).

    Article  Google Scholar 

  13. 13.

    B. Witbeck, J. Sink, and D.E. Spearot: Influence of vacancy defect concentration on the combustion of reactive Ni/Al nanolaminates. J. Appl. Phys. 124, 045105 (2018).

    Article  Google Scholar 

  14. 14.

    R.G. Xu, M.L. Falk, and T.P. Weihs: Interdiffusion of Ni–Al multilayers: A continuum and molecular dynamics study. J. Appl. Phys. 114, 163511 (2013).

    Article  Google Scholar 

  15. 15.

    V. Turlo, O. Politano, and F. Baras: Dissolution process at solid/liquid interface in nanometric metallic multilayers: Molecular dynamics simulations versus diffusion modeling. Acta Mater. 99, 363 (2015).

    CAS  Article  Google Scholar 

  16. 16.

    S.C. Kelly and N.N. Thadhani: Shock compression response of highly reactive Ni + Al multilayered thin foils. J. Appl. Phys. 119, 095903 (2016).

    Article  Google Scholar 

  17. 17.

    A.F. Jankowski: Vapor deposition and characterization of nanocrystalline nanolaminates. Surf. Coat. Technol. 203, 484 (2008).

    CAS  Article  Google Scholar 

  18. 18.

    G.M. Fritz, J.A. Grzyb, O.M. Knio, M.D. Grapes, and T.P. Weihs: Characterizing solid-state ignition of runaway chemical reactions in Ni–Al nanoscale multilayers under uniform heating. J. Appl. Phys. 118, 135101 (2015).

    Article  Google Scholar 

  19. 19.

    V. Turlo, O. Politano, and F. Baras: Modeling self-sustaining waves of exothermic dissolution in nanometric Ni–Al multilayers. Acta Mater. 120, 189 (2016).

    CAS  Article  Google Scholar 

  20. 20.

    L. Alawieh, T.P. Weihs, and O.M. Knio: A generalized reduced model of uniform and self-propagating reactions in reactive nanolaminates. Combust. Flame 160, 1857 (2013).

    CAS  Article  Google Scholar 

  21. 21.

    Q.S. Mei and K. Lu: Melting and superheating of crystalline solids: From bulk to nanocrystals. Prog. Mater. Sci. 52, 1175 (2007).

    CAS  Article  Google Scholar 

  22. 22.

    A. Suzuki and Y.M. Mishin: Atomic mechanisms of grain boundary motion. Mater. Sci. Forum 502, 157 (2005).

    CAS  Article  Google Scholar 

  23. 23.

    R.K. Rajgarhia, D.E. Spearot, and A. Saxena: Plastic deformation of nanocrystalline copper-antimony alloys. J. Mater. Res. 25, 411 (2010).

    CAS  Article  Google Scholar 

  24. 24.

    V. Yamakov, D. Wolf, M. Salazar, S.R. Phillpot, and H. Gleiter: Length-scale effects in the nucleation of extended dislocations in nanocrystalline Al by molecular-dynamics simulation. Acta Mater. 49, 2713 (2001).

    CAS  Article  Google Scholar 

  25. 25.

    G.P. Purja Pun and Y. Mishin: Development of an interatomic potential for the Ni–Al system. Philos. Mag. 89, 3245 (2009).

    Article  Google Scholar 

  26. 26.

    N.S. Weingarten and B.M. Rice: A molecular dynamics study of the role of relative melting temperatures in reactive Ni/Al nanolaminates. J. Phys.: Condens. Matter 23, 275701 (2011).

    Google Scholar 

  27. 27.

    V. Turlo, F. Baras, and O. Politano: Comparative study of embedded-atom methods applied to the reactivity in the Ni–Al system. Modell. Simul. Mater. Sci. Eng. 25, 64002 (2017).

    Article  Google Scholar 

  28. 28.

    N.S. Weingarten, W.D. Mattson, A.D. Yau, T.P. Weihs, and B.M. Rice: A molecular dynamics study of the role of pressure on the response of reactive materials to thermal initiation. J. Appl. Phys. 107, 093517 (2010).

    Article  Google Scholar 

Download references

Acknowledgments

The authors gratefully acknowledge support from the U.S. Department of Defense Science, Mathematics & Research for Transformation (SMART) Scholarship and the Munitions Directorate of the Air Force Research Laboratory. (Distribution A. Approved for public release; distribution unlimited. 96TW-2018-0407.)

Author information

Affiliations

Authors

Corresponding author

Correspondence to Douglas E. Spearot.

Appendix A. peak temperature increase calculation

Appendix A. peak temperature increase calculation

The peak temperature increase in Figs. 1 and 3 can be estimated by assuming any increase in initial enthalpy, Hinit, due to increasing GB density will be converted to additional heat, Q, since the system is not performing any external work. The heat capacity equation provides a conversion between additional heat and a change in system temperature,

$$Q = m \cdot {C_{\rm{p}}} \cdot {\rm{\Delta}}T\quad ,$$
(A.1)

where m represents the mass, Cp, the specific heat capacity, and ΔT, the temperature change of the system. If Eq. (A.1) is rearranged and terms for both the Ni and Al layers are separated,

$${\rm{\Delta}}T = {Q \over {{{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Ni}}}} + {{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Al}}}}}}\quad ,$$
(A.2)

which provides an estimate for the temperature increase of any single model. The relative temperature increase of the 1.5·Λ nanocrystalline (nc) and the single grain (sg) models, for example, can then be compared by subtracting the ΔT of one model from the other and substituting Hinit at 925 K for Q,

$$\matrix{{{\rm{\Delta}}{T_{{\rm{nc}}}} - {\rm{\Delta}}{T_{{\rm{sg}}}}} \hfill & = \hfill & {{{\left[{{{{H_{{\rm{init}}}}} \over {{{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Ni}}}} + {{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Al}}}}}}} \right]}_{{\rm{nc}}}}} \hfill \cr {} \hfill & {} \hfill & {- {{\left[{{{{H_{{\rm{init}}}}} \over {{{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Ni}}}} + {{\left({m \cdot {C_{\rm{p}}}} \right)}_{{\rm{Al}}}}}}} \right]}_{{\rm{sg}}}}\quad .} \hfill \cr} $$
(A.3)

This calculation results in a peak temperature increase of 26 K, which compares well with the measured result of 32 K in Fig. 1.

Rights and permissions

Reprints and Permissions

About this article

Verify currency and authenticity via CrossMark

Cite this article

Witbeck, B., Spearot, D.E. Grain size effects on Ni/Al nanolaminate combustion. Journal of Materials Research 34, 2229–2238 (2019). https://doi.org/10.1557/jmr.2019.53

Download citation