Laminar, cellular, transverse, and multiheaded pulsating detonations in condensed phase energetic materials from molecular dynamics simulations.

The development of condensed-phase detonation instabilities is simulated using moving window molecular dynamics and a generic AB model of a high explosive. It is found that an initially planar detonation front with one-dimensional flow can become unstable through development of transverse perturbations resulting in highly inhomogeneous and complex two- and three-dimensional distributions of pressure and other variables within the detonation front. Chemical reactions are initiated in localized transverse shock fronts and Mach stems with a pressure and temperature higher than those predicted by classic Zel'dovich, von Neumann, and Doering detonation theory.

Confinement, transport gap, and valley polarization in graphene from two parallel decorated line defects.

Quantum transport calculations show that a transport gap approximately E(g) = 2ħv(F)/W can be engineered in graphene using two parallel transport barriers, separated by W, extended along the zigzag direction. The barriers, modeled by chemically decorated observed line defects, create confinement and resonance bands tracing the bands in zigzag nanoribbons. The resonance bands terminate at the dimensional crossover, where the states become boundary-localized, leaving the transport gap.

Evolution of shock-induced orientation-dependent metastable states in crystalline aluminum.

The evolution of orientation-dependent metastable states during shock-induced solid-liquid phase transitions in crystalline Al is followed using moving window molecular dynamics simulations. The orientation-dependent transition pathways towards an orientation-independent final state Hugoniot include both "cold melting" followed by recrystallization in [110]- and [111]-oriented shock waves and crystal overheating followed by melting in [100] shock waves. The orientation-dependent dynamics take place within a zone that can extend up to hundreds of nanometers behind the shock front.

Two-zone elastic-plastic single shock waves in solids.

By decoupling time and length scales in moving window molecular dynamics shock-wave simulations, a new regime of shock-wave propagation is uncovered characterized by a two-zone elastic-plastic shock-wave structure consisting of a leading elastic front followed by a plastic front, both moving with the same average speed and having a fixed net thickness that can extend to microns. The material in the elastic zone is in a metastable state that supports a pressure that can substantially exceed the critical pressure characteristic of the onset of the well-known split-elastic-plastic, two-wave propagation. The two-zone elastic-plastic wave is a general phenomenon observed in simulations of a broad class of crystalline materials and is within the reach of current experimental techniques.

Edges bring new dimension to graphene nanoribbons.

Chemistry at the edges of saturated graphene nanoribbons can cause ribbons to leave the plane and form three-dimensional helical structures. Calculations, based on density functional theory and enabled by adopting helical symmetry, show that F-terminated armchair ribbons are intrinsically twisted in helices, unlike flat H-terminated strips. Twisting ribbons of either termination couple the conduction and valence bands, resulting in band gap modulation.

Graphene nanostrip digital memory device.

In equilibrium, graphene nanostrips, with hydrogens sp2-bonded to carbons along their zigzag edges, are expected to exhibit a spin-polarized ground state. However, in the presence of a ballistic current, we find that there exists a voltage range over which both spin-polarized and spin-unpolarized nanostrip states are stable. These states can represent a bit in a binary memory device that could be switched through the applied bias and read by measuring the current through the nanostrip.

Building blocks for integrated graphene circuits.

The observation of single sheets of graphite (graphene) presents new possibilities for carbon-based nanoelectronics. We report defect tolerant configurations for a nearly reflectionless 120 degrees turn and nearly reflectionless symmetric and asymmetric splitters, which can be cut from graphene. Connections between zigzag strips of different widths can be made with either low or high reflectance depending on the connection shape.

Hidden one-electron interactions in carbon nanotubes revealed in graphene nanostrips.

Many single-wall carbon nanotube (SWNT) properties near the Fermi level were successfully predicted using a nearest-neighbor tight-binding model characterized by a single parameter, V1. We show however that this model fails for armchair-edge graphene nanostrips due to interactions directly across hexagons. These same interactions are found largely hidden in the description of SWNTs, where they renormalize V1 leaving previous nearest-neighbor model SWNT results largely intact while resolving a long-standing puzzle regarding the magnitude of V1.

Ballistic transport in graphene nanostrips in the presence of disorder: importance of edge effects.

Stimulated by recent advances in isolating graphene and similarities to single-wall carbon nanotubes, simulations were performed to assess the effects of static disorder on the conductance of metallic armchair- and zigzag-edge graphene nanostrips. Both strip types were found to have outstanding ballistic transport properties in the presence of a substrate-induced disorder. However, only the zigzag-edge strips retain these properties in the presence of irregular edges, making them better initial synthetic targets for ballistic device applications.

Fundamental properties of single-wall carbon nanotubes.

Single-wall carbon nanotubes (SWCNTs) represent an excellent example of materials by design with many of their outstanding properties predicted by theory prior to their synthesis. Both experimental and theoretical work on these novel nanowires continue to increase at a breathtaking pace. Herein we describe some of their fundamental properties on which much of this work is built.

Atomistic mechanism for hot spot initiation.

We propose a picture of the role of shock-wave interactions with microscopic voids that leads to significant heating, sufficient to thermally initiate chemical reactions in solid explosives, or phase transitions in metals. The key ingredients to this dramatic overshoot in temperature are: (i) a strong enough shock wave to cause vaporization of material into the void; (ii) the stagnation of low-density vapor (for a wide enough gap) at the far side; and (iii) recompression of the gas (pressure-volume work) from low density back to the original shocked density. We explore dependencies on both shock strength and one-dimensional gap width in atomistic simulations of a two-dimensional unreactive Lennard-Jones solid, comparing observed thermal overshoot with a straightforward model, to show how hot spots can be generated under shock-wave conditions.