Ab initio molecular dynamics studies on the ignition and combustion mechanisms, twice exothermic characteristics, and mass transport properties of Al/NiO nanothermite
Source abstract
Abstract
Ab initio molecular dynamics was used to simulate the ignition and combustion reaction process of the Al/NiO nanothermite. The exothermic characteristics and the role of oxygen migration in the whole reaction were disclosed. The results suggest that the primary and secondary heat release are mainly caused by the interfacial and bulk thermite reaction, respectively. The interfacial oxygen migration and the breaking of Ni–O bonds cause the initial ignition. The destruction of the bulk NiO lattice is the precursor process of the secondary heat release and retards the rapid thermite reaction. The 18O isotope leads to a lower oxygen mass transport rate, having a great influence on the ignition delay time and reaction progress. The metal–oxygen flip mechanism ensures the continuous propagation of the thermite reaction. Our work may be helpful for understanding the reaction mechanisms of the metal/metal oxide thermites and optimizing the formulation design and performance of the nanothermites.
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Research context
OpenAlex topics: Energetic Materials and Combustion · Advanced ceramic materials synthesis · Catalytic Processes in Materials Science
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (52)
Show source-provided references
1. Yu CP, Zhang WC, Shen RQ, Xu X, Cheng J, Ye JH, Qin ZC, Chao YM (2016) 3D ordered macroporous NiO/Al nanothermite film with significantly improved higher heat output, lower ignition temperature and less gas production. Mater Des 110:304–310. https://doi.org/10.1016/j.matdes.2016.08.00210.1016/j.matdes.2016.08.002 ↗
2. Shimojo F, Nakano A, Kalia RK, Vashishta P (2008) Electronic processes in fast thermite chemical reactions: a first-principles molecular dynamics study. Phys Rev E 77:066103. https://doi.org/10.1103/PhysRevE.77.06610310.1103/PhysRevE.77.066103 ↗
3. Plantier KB, Pantoya ML, Gash AE (2005) Combustion wave speeds of nanocomposite Al/Fe2O3: the effects of Fe2O3 particle synthesis technique. Combust Flame 140:299–309. https://doi.org/10.1016/j.combustflame.2004.10.00910.1016/j.combustflame.2004.10.009 ↗
4. Bockmon BS, Pantoya ML, Son SF, Asay BW, Mang JT (2005) Combustion velocities and propagation mechanisms of metastable interstitial composites. J Appl Phys 98:064903. https://doi.org/10.1063/1.205817510.1063/1.2058175 ↗
5. Petrantoni M, Rossi C, Salvagnac L, Conédéra V, Estève A, Tenailleau C, Alphonse P, Chabal YJ (2010) Multilayered Al/CuO thermite formation by reactive magnetron sputtering: nano versus micro. J Appl Phys 108:084323. https://doi.org/10.1063/1.349882110.1063/1.3498821 ↗
6. Kinsey AH, Slusarski K, Woll K, Gibbins D, Weihs TP (2016) Effect of dilution on reaction properties and bonds formed using mechanically processed dilute thermite foils. J Mater Sci 51:5738–5749. https://doi.org/10.1007/s10853-016-9876-910.1007/s10853-016-9876-9 ↗
7. Martirosyan KS (2011) Nanoenergetic gas-generators: principles and applications. J Mater Chem 21:9400–9405. https://doi.org/10.1039/C1JM11300C10.1039/C1JM11300C ↗
8. Jian GQ, Liu L, Zachariah MR (2013) Facile aerosol route to hollow CuO spheres and its superior performance as an oxidizer in nanoenergetic gas generators. Adv Funct Mater 23:1341–1346. https://doi.org/10.1002/adfm.20120210010.1002/adfm.201202100 ↗
9. Staley CS, Raymond KE, Thiruvengadathan R, Apperson SJ, Gangopadhyay K, Swaszek SM, Taylor RJ, Gangopadhyay S (2013) Fast-impulse nanothermite solid-propellant miniaturized thrusters. J Propuls Power 29:1400–1409. https://doi.org/10.2514/1.B3496210.2514/1.B34962 ↗
10. Zhang DX, Li XM (2015) Fabrication and kinetics study of nano-Al/NiO thermite film by electrophoretic deposition. J Phys Chem A 119:4688–4694. https://doi.org/10.1021/jp512911310.1021/jp5129113 ↗
11. Shimojo F, Nakano A, Kalia RK, Vashishta P (2009) Enhanced reactivity of nanoenergetic materials: a first-principles molecular dynamics study based on divide-and-conquer density functional theory. Appl Phys Lett 95:043114. https://doi.org/10.1063/1.318914310.1063/1.3189143 ↗
12. Lanthony C, Guiltat M, Ducere JM, Verdier A, Hemeryck A, Djafari-Rouhani M, Rossi C, Chabal YJ, Esteve A (2014) Elementary surface chemistry during CuO/Al nanolaminate-thermite synthesis: copper and oxygen deposition on aluminum (111) surfaces. ACS Appl Mater Interfaces 6:15086–15097. https://doi.org/10.1021/am503126k10.1021/am503126k ↗
13. Bohlouli-Zanjani G, Wen JZ, Hu A, Persic J, Ringuette S, Zhou YN (2013) Thermo-chemical characterization of a Al nanoparticle and NiO nanowire composite modified by Cu powder. Thermochim Acta 572:51–58. https://doi.org/10.1016/j.tca.2013.09.02610.1016/j.tca.2013.09.026 ↗
14. Fischer SH, Grubelich MC (1998) Theoretical energy release of thermites, intermetallics, and combustible metals. https://doi.org/10.2172/65820810.2172/658208 ↗
15. Dean SW, Pantoya ML, Gash AE, Stacy SC, Hope-Weeks LJ (2010) Enhanced convective heat transfer in nongas generating nanoparticle thermites. J Heat Transf 132:111201. https://doi.org/10.1115/1.400193310.1115/1.4001933 ↗
16. Wen JZ, Ringuette S, Bohlouli-Zanjani G, Hu A, Nguyen NH, Persic J, Petre CF, Zhou YN (2013) Characterization of thermochemical properties of Al nanoparticle and NiO nanowire composites. Nanoscale Res Lett 8:184. https://doi.org/10.1186/1556-276X-8-18410.1186/1556-276X-8-184 ↗
17. Yan YC, Shi W, Jiang HC, Xiong J, Zhang WL, Li YR (2015) Fabrication and characterization of Al/NiO energetic nanomultilayers. J Nanomater 2015:1–6. https://doi.org/10.1155/2015/96413510.1155/2015/964135 ↗
18. Sui HT, LeSergent L, Wen JZ (2018) Diversity in addressing reaction mechanisms of nano-thermite composites with a layer by layer structure. Adv Eng Mater 20:1700822. https://doi.org/10.1002/adem.20170082210.1002/adem.201700822 ↗
19. Zhang KL, Rossi C, Alphonse P, Tenailleau C, Cayez S, Chane-Ching J-Y (2009) Integrating Al with NiO nano honeycomb to realize an energetic material on silicon substrate. Appl Phys A 94:957–962. https://doi.org/10.1007/s00339-008-4875-610.1007/s00339-008-4875-6 ↗
20. Toupkanloo HA, Fathollahi M (2017) Molecular dynamics simulation of Al/NiO thermite reaction using reactive force field (ReaxFF). Phys Chem Res 5:221–237. https://doi.org/10.22036/PCR.2017.4061910.22036/PCR.2017.40619 ↗
21. Fathollahi M, Toupkanloo HA (2019) Thermal characterization and kinetic analysis of nano-and micro- Al/NiO thermites: Combined experimental and molecular dynamics simulation study. J Chin Chem Soc 66:909–918. https://doi.org/10.1002/jccs.20180037110.1002/jccs.201800371 ↗
22. Zeng HD, Zhu ZY, Zhang JD, Cheng XL (2017) Diffusion and thermite reaction process of film-honeycomb Al/NiO nanothermite: Molecular dynamics simulations using ReaxFF reactive force field. Chin Phys B 26:056101. https://doi.org/10.1088/1674-1056/26/5/05610110.1088/1674-1056/26/5/056101 ↗
23. Rai A, Park K, Zhou L, Zachariah MR (2006) Understanding the mechanism of aluminium nanoparticle oxidation. Combust Theory Model 10:843–859. https://doi.org/10.1080/1364783060080068610.1080/13647830600800686 ↗
24. Chowdhury S, Sullivan K, Piekiel N, Zhou L, Zachariah MR (2010) Diffusive vs explosive reaction at the nanoscale. J Phys Chem C 114:9191–9195. https://doi.org/10.1021/jp906613p10.1021/jp906613p ↗
25. Henz BJ, Hawa T, Zachariah MR (2010) On the role of built-in electric fields on the ignition of oxide coated nanoaluminum: ion mobility versus Fickian diffusion. J Appl Phys 107:024901. https://doi.org/10.1063/1.324757910.1063/1.3247579 ↗
26. Levitas VI, Asay BW, Son SF, Pantoya M (2006) Melt dispersion mechanism for fast reaction of nanothermites. Appl Phys Lett 89:071909. https://doi.org/10.1063/1.233536210.1063/1.2335362 ↗
27. Levitas VI, Asay BW, Son SF, Pantoya M (2007) Mechanochemical mechanism for fast reaction of metastable intermolecular composites based on dispersion of liquid metal. J Appl Phys 101:083524. https://doi.org/10.1063/1.272018210.1063/1.2720182 ↗
28. Levitas VI (2009) Burn time of aluminum nanoparticles: Strong effect of the heating rate and melt-dispersion mechanism. Combust Flame 156:543–546. https://doi.org/10.1016/j.combustflame.2008.11.00610.1016/j.combustflame.2008.11.006 ↗
29. Stamatis D, Jiang Z, Hoffmann VK, Schoenitz M, Dreizin EL, Dense F (2008) Aluminum-rich Al–CuO nanocomposite powders for energetic formulations. Combust Sci Technol 181:97–116. https://doi.org/10.1080/0010220080236329410.1080/00102200802363294 ↗
30. Tang CM, Chen XX, Cheng XL, Zhang CY, Lu ZP (2018) Ab initio molecular dynamics study of thermite reaction at Al and CuO nano-interfaces at different temperatures. Chem Phys Lett 699:171–181. https://doi.org/10.1016/j.cplett.2018.03.04710.1016/j.cplett.2018.03.047 ↗
31. Xiong GL, Yang CH, Feng SH, Zhu WH (2020) Ab initio molecular dynamics studies on the transport mechanisms of oxygen atoms in the adiabatic reaction of Al/CuO nanothermite. Chem Phys Lett 745:137278. https://doi.org/10.1016/j.cplett.2020.13727810.1016/j.cplett.2020.137278 ↗
32. Xiong GL, Yang CH, Zhu WH (2018) Interface reaction processes and reactive properties of Al/CuO nanothermite: an ab initio molecular dynamics simulation. Appl Surf Sci 459:835–844. https://doi.org/10.1016/j.apsusc.2018.08.06910.1016/j.apsusc.2018.08.069 ↗
33. Blöchl PE (1994) Projector augmented-wave method. Phys Rev B 50:17953–17979. https://doi.org/10.1103/PhysRevB.50.1795310.1103/PhysRevB.50.17953 ↗
34. Kresse G, Furthmüller J (1996) Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys Rev B 54:11169–11186. https://doi.org/10.1103/PhysRevB.54.1116910.1103/PhysRevB.54.11169 ↗
35. Kresse G, Furthmüller J (1996) Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Comput Mater Sci 6:15–50. https://doi.org/10.1016/0927-0256(96)00008-010.1016/0927-0256(96)00008-0 ↗
36. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:3865–3868. https://doi.org/10.1103/PhysRevLett.77.386510.1103/PhysRevLett.77.3865 ↗
37. Dudarev SL, Botton GA, Savrasov SY, Humphreys CJ, Sutton AP (1998) Electron-energy-loss spectra and the structural stability of nickel oxide: an LSDA+ U study. Phys Rev B 57:1505–1509. https://doi.org/10.1103/PhysRevB.57.150510.1103/PhysRevB.57.1505 ↗
38. Zhao W, Bajdich M, Carey S, Vojvodic A, Nørskov JK, Campbell CT (2016) Water dissociative adsorption on NiO(111): energetics and structure of the hydroxylated surface. ACS Catal 6:7377–7384. https://doi.org/10.1021/acscatal.6b0199710.1021/acscatal.6b01997 ↗
39. Wang L, Maxisch T, Ceder G (2006) Oxidation energies of transition metal oxides within the GGA+U framework. Phys Rev B 73:195107. https://doi.org/10.1103/PhysRevB.73.19510710.1103/PhysRevB.73.195107 ↗
40. Oliver PM, Parker SC, Mackrodt WC (1993) Computer simulation of the crystal morphology of NiO. Model Simul Mat Sci Eng 1:755–760. https://doi.org/10.1088/0965-0393/1/5/01510.1088/0965-0393/1/5/015 ↗
41. Arrouvel C, Sanches SG, Werckmann J, Eon J-G (2019) A theoretical and experimental study of the NiO nanocatalyst reactivity. Appl Surf Sci 478:398–407. https://doi.org/10.1016/j.apsusc.2019.01.25310.1016/j.apsusc.2019.01.253 ↗
42. Mei Z, Li CF, Zhao FQ, Xu SY, Ju XH (2019) Reactive molecular dynamics simulation of thermal decomposition for nano-AlH3/TNT and nano-AlH3/CL-20 composites. J Mater Sci 54:7016–7027. https://doi.org/10.1007/s10853-019-03364-410.1007/s10853-019-03364-4 ↗
43. Hoover WG (1985) Canonical dynamics: equilibrium phase-space distributions. Phys Rev A 31:1695–1697. https://doi.org/10.1103/PhysRevA.31.169510.1103/PhysRevA.31.1695 ↗
44. Nosé S (1984) A unified formulation of the constant temperature molecular dynamics methods. J Chem Phys 81:511–519. https://doi.org/10.1063/1.44733410.1063/1.447334 ↗
45. Nosé S (1991) Constant temperature molecular dynamics methods. Prog Theor Phys Suppl 103:1–46. https://doi.org/10.1143/PTPS.103.110.1143/PTPS.103.1 ↗
46. Momma K, Izumi F (2011) VESTA3 for three-dimensional visualization of crystal, volumetric and morphology data. J Appl Crystallogr 44:1272–1276. https://doi.org/10.1107/S002188981103897010.1107/S0021889811038970 ↗
47. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗
48. Wang V, Xu N, Liu JC, Tang G, Geng WT (2019) VASPKIT: a user-friendly interface facilitating high-throughput computing and analysis using VASP code. ArXiv190808269. https://arxiv.org/abs/1908.08269
49. Budka JW, Stan K, Onderka B, Nowak R, Sobczak N (2014) Microstructure, chemistry and thermodynamics of Al/NiO couples obtained at 1273 K. J Alloy Compd 615:S178–S182. https://doi.org/10.1016/j.jallcom.2014.01.05610.1016/j.jallcom.2014.01.056 ↗
50. Puri P, Yang V (2007) Effect of particle size on melting of aluminum at nano scales. J Phys Chem C 111:11776–11783. https://doi.org/10.1021/jp072477410.1021/jp0724774 ↗
51. Yu CP, Zhang WC, Guo SY, Hu B, Zheng ZL, Ye JH, Zhang SL, Zhu JW (2019) A safe and efficient liquid–solid synthesis for copper azide films with excellent electrostatic stability. Nano Energy 66:104135. https://doi.org/10.1016/j.nanoen.2019.10413510.1016/j.nanoen.2019.104135 ↗
52. Ohkura Y, Liu SY, Rao PM, Zheng XL (2011) Synthesis and ignition of energetic CuO/Al core/shell nanowires. Proc Combust Inst 33:1909–1915. https://doi.org/10.1016/j.proci.2010.05.04810.1016/j.proci.2010.05.048 ↗