Enhanced reactivity of nanoenergetic materials: A first-principles molecular dynamics study based on divide-and-conquer density functional theory

Shimojo, Fuyuki; Nakano, Aiichiro; Kalia, Rajiv K.; Vashishta, Priya
July 2009
Applied Physics Letters;7/27/2009, Vol. 95 Issue 4, p043114
Academic Journal
Integration of nanowires and nanoparticles of energetic materials into semiconducting structures is giving birth to “nanoenergetics-on-a-chip” technology. Understanding and controlling the reactions of nanoenergetic materials pose a theoretical challenge for combining quantum-mechanical accuracy with large scales to capture nanostructural effects. Recent developments in linear-scaling density functional theory have set a stage for first-principles molecular dynamics simulation of thermite reaction at an Al/Fe2O3 interface. Here, we report the finding of a concerted metal-oxygen flip mechanism that enhances mass diffusion and reaction rate at the interface. This mechanism leads to two-stage reactions, which may explain recent experimental observation in thermite nanowire arrays.


Related Articles

  • Lattice thermal conductivity of Si nanowires: Effect of modified phonon density of states. Lü, Xiang // Journal of Applied Physics;Sep2008, Vol. 104 Issue 5, p054314 

    We investigate the size-dependent lattice thermal conductivity of silicon (Si) square cross-sectional and cylindrical nanowires. The calculation includes the modifications of the phonon density of states and group velocities due to phonon confinement. The decrease in phonon density of states and...

  • Layer-by-layer and step-flow growth mechanisms in GaAsP/GaP nanowire heterostructures. Chen, C.; Plante, M. C.; Fradin, C.; LaPierre, R. R. // Journal of Materials Research;Nov2006, Vol. 21 Issue 11, p9 

    GaP-GaAsP segmented nanowires (NWs), with diameters ranging between 20 and 500 nm and lengths between 0.5 and 2 µm, were catalytically grown from Au particles on a GaAs (111)B substrate in a gas source molecular beam epitaxy system. The morphology of the NWs was either pencil-shaped with a...

  • Synthesis: Regime change for nanowire growth. Johansson, Jonas // Nature Nanotechnology;Sep2007, Vol. 2 Issue 9, p534 

    The article discusses research on the use of gold nanoparticles to grow semiconductor nanowires. It references a study by Erik Bakkers and colleagues in this same issue of "Nature Nanotechnology." They found that under certain conditions, the gold nanoparticles that seed the growth of nanowires...

  • Conduction paths in Cu/amorphous-Ta2O5/Pt atomic switch: First-principles studies. Bo Xiao; Tingkun Gu; Tomofumi Tada; Satoshi Watanabe // Journal of Applied Physics;2014, Vol. 115 Issue 3, p1 

    We have examined the structure of Cu filaments in Cu/amorphous-Ta2O5 (a-Ta2O5)/Pt atomic switch from first principles. We have found that the Cu single atomic chains are unstable during the molecular dynamics (MD) simulation and thus cannot work as conduction paths. On the other hand, Cu...

  • Length-dependent mechanical properties of gold nanowires. Han, Jing; Fang, Liang; Sun, Jiapeng; Han, Ying; Sun, Kun // Journal of Applied Physics;Dec2012, Vol. 112 Issue 11, p114314 

    The well-known 'size effect' is not only related to the diameter but also to the length of the small volume materials. It is unfortunate that the length effect on the mechanical behavior of nanowires is rarely explored in contrast to the intensive studies of the diameter effect. The present...

  • A hybrid perturbed-chain SAFT density functional theory for representing fluid behavior in nanopores: Mixtures. Shen, Gulou; Ji, Xiaoyan; Öberg, Sven; Lu, Xiaohua // Journal of Chemical Physics;Nov2013, Vol. 139 Issue 19, p194705 

    The perturbed-chain statistical associating fluid theory (PC-SAFT) density functional theory developed in our previous work was extended to the description of inhomogeneous confined behavior in nanopores for mixtures. In the developed model, the modified fundamental measure theory and the...

  • Formation mechanisms of embedded wurtzite and zincblende indium nitride nanocrystals. Wood, A. W.; Weng, X.; Wang, Y. Q.; Goldman, R. S. // Applied Physics Letters;8/29/2011, Vol. 99 Issue 9, p093108 

    We have examined the formation of InN nanocrystals embedded in InAs. Low temperature (77K) N ion implantation into InAs leads to the formation of an amorphous layer with crystalline InAs remnants. Rapid thermal annealing up to 550 °C leads to the nucleation of zincblende InN nanocrystals with...

  • Zinc-oxide-based planar nanodiodes operating at 50 MHz. Irshaid, Mustafa Y.; Balocco, Claudio; Luo, Yi; Bao, Peng; Brox-Nilsen, Christian; Song, A. M. // Applied Physics Letters;8/29/2011, Vol. 99 Issue 9, p092101 

    Nanometer-scale self-switching devices (SSDs) fabricated in polycrystalline zinc oxide have been demonstrated up to at least 51.5 MHz, functioning as rectifiers to generate DC voltage. The SSDs require only a single nanolithography step and hence are of interest to low-cost printed electronics....

  • Ultra-low thermal conductivity of ellipsoidal TiO2 nanoparticle films. Hopkins, Patrick E.; Mittal, Manish; Phinney, Leslie M.; Grillet, Anne M.; Furst, Eric M. // Applied Physics Letters;9/26/2011, Vol. 99 Issue 13, p133106 

    We report on the thermal conductivity of a series of convectively assembled, anisotropic titania (TiO2) nanoparticle films. The TiO2 films are fabricated by flow coating a suspension of ellipsoidal colloidal nanoparticles, resulting in structured films with tailored orientational order. The...


Read the Article


Sorry, but this item is not currently available from your library.

Try another library?
Sign out of this library

Other Topics