Structural changes in quasi-one-dimensional many-electron systems: From linear to zigzag and beyond

Many-electron systems confined to a quasi-one-dimensional geometry by a cylindrical distribution of positive charge have been investigated by density functional computations in the unrestricted local spin density approximation. Our investigations have been focused on the low-density regime, in which electrons are localized. The results reveal a wide variety of different charge and spin configurations, including linear and zig-zag chains, single-and double-strand helices, and twisted chains of dimers. The spin-spin coupling turns from weakly antiferromagnetic at relatively high density, to weakly ferromagnetic at the lowest densities considered in our computations. The stability of linear chains of localized charge has been investigated by analyzing the radial dependence of the self-consistent potential and by computing the dispersion relation of low-energy harmonic excitations.

Mesophases in Nearly 2D Room-Temperature Ionic Liquids

Computer simulations of (i) a [C(12)mim][Tf2N] film of nanometric thickness squeezed at kbar pressure by a piecewise parabolic confining potential reveal a mesoscopic in-plane density and composition modulation reminiscent of mesophases seen in 3D samples of the same room-temperature ionic liquid (RTIL). Near 2D confinement, enforced by a high normal load, as well as relatively long aliphatic chains are strictly required for the mesophase formation, as confirmed by computations for two related systems made of (ii) the same [C(12)mim][Tf2N] adsorbed at a neutral solid surface and (iii) a shorter-chain RTIL ([C(4)mim][Tf2N]) trapped in the potential well of part i. No in-plane modulation is seen for ii and iii. In case ii, the optimal arrangement of charge and neutral tails is achieved by layering parallel to the surface, while, in case iii, weaker dispersion and packing interactions are unable to bring aliphatic tails together into mesoscopic islands, against overwhelming entropy and Coulomb forces. The onset of in-plane mesophases could greatly affect the properties of long-chain RTILs used as lubricants.

Melting of a tetrahedral network model of silica

Thermal properties of an idealised tetrahedral network model of silica are investigated by Monte Carlo simulations. The interatomic potential consists of anharmonic stretching and bending terms, plus a short range repulsion. The model includes a bond interchange rule similar to the well known Wooten, Winer and Weaire (WWW) algorithm (see Phys. Rev. Lett., 1985, 54, 1392). Simulations reveal an apparent first order melting transition at T = 2200 K. The computed changes in the local coordination upon melting are consistent with experimental and ab initio data.

Spontaneous spin polarization and charge localization in metal nanowires: the role of a geometric constriction

An idealized jellium model of conducting nanowires with a geometric constriction is investigated by density functional theory (DFT) in the local spin density (LSD) approximation. The results reveal a fascinating variety of spin and charge patterns arising in wires of sufficiently low (r(s) >= 15) average electron density, pinned at the indentation by an apparent attractive interaction with the constriction. The spin-resolved frequency-dependent conductivity shows a marked asymmetry in the two spin channels, reflecting the spontaneous spin polarization around the wire neck. The relevance of the computational results is discussed in relation to the so-called 0.7 anomaly found by experiments in the low-frequency conductivity of nanowires at near-breaking conditions (see 2008 J. Phys.: Condens Matter 20, special issue on the 0.7 anomaly). Although our mean-field approach cannot account for the intrinsic many-body effects underlying the 0.7 anomaly, it still provides a diagnostic tool to predict impending transitions in the electronic structure.

Large-scale density functional calculations of the surface properties of the Wigner crystal

The surface properties of the jellium model have been investigated by large supercell computations in the density functional theory-local spin-density (DFT-LSD) approach for planar slabs with up to 1000 electrons. A wide interval of densities has been explored, extending into the stability range of the Wigner crystal. Most computations have been carried out on nominally paramagnetic samples with an equal number of spin-up and spin-down electrons. The results show that within DFT-LSD spontaneous spin polarization and charge localization start nearly simultaneously at the surface for r(s) similar to 20, then, with decreasing density, they progress toward the center of the slab. Electrons are fully localized and spin polarized at r(s) = 30. At this density the charge distribution is the superposition of disjoint charge blobs, each corresponding to one electron. The distribution of blobs displays both regularities and disorder, the first being represented by well-defined planes and simple in-plane geometries, and the latter by a variety of surface defects. The surface energy, surface dipole, electric polarisability, and magnetization pattern have been determined as a function of density. All these quantities display characteristic anomalies at the density of the localization transition. The analysis of the low-frequency electric conductivity shows that in the fluid paramagnetic regime the in-plane current preferentially flows in the central region of the slab and the two spin channels are equally conducting. In the charge localized, spin-polarized regime, conductivity is primarily a surface effect, and an apparent asymmetry is observed in the two spin currents.

Thermodynamic properties and atomistic structure of the dry amorphous silica surface from a reactive force field model

A force field model of the Keating type supplemented by rules to break, form, and interchange bonds is applied to investigate thermodynamic and structural properties of the amorphous SiO2 surface. A simulated quench from the liquid phase has been carried out for a silica sample made of 3888 silicon and 7776 oxygen atoms arranged on a slab similar to 40 angstrom thick, periodically repeated along two directions. The quench results into an amorphous sample, exposing two parallel square surfaces of similar to 42 nm(2) area each. Thermal averages computed during the quench allow us to determine the surface thermodynamic properties as a function of temperature. The surface tension turns out to be gamma=310 +/- 20 erg/cm(2) at room temperature and gamma=270 +/- 30 at T=2000 K, in fair agreement with available experimental estimates. The entropy contribution Ts-s to the surface tension is relatively low at all temperatures, representing at most similar to 20% of the surface energy. Almost without exceptions, Si atoms are fourfold coordinated and oxygen atoms are twofold coordinated. Twofold and threefold rings appear only at low concentration and are preferentially found in proximity of the surface. Above the glass temperature T-g=1660 +/- 50 K, the mobility of surface atoms is, as expected, slightly higher than that of bulk atoms. The computation of the height-height correlation function shows that the silica surface is rough in the equilibrium and undercooled liquid phase, becoming smooth below the glass temperature T-g.

Spontaneous spin polarization in geometrically constricted metal nanowires

The electronic structure of thin conducting wires with a narrow geometric constriction has been determined by density-functional theory computations in the local spin density approximation. Spontaneous spin polarization arises in nominally paramagnetic wires at sufficiently low density (r(s)>= 15). Real-space spin-polarization maps show a fascinating variety of magnetic structures pinned at the constriction. The frequency-dependent conductivity is different for the spin-up and spin-down channels and significantly lower than in wires of identically vanishing spin polarization.

Junctionless 6T SRAM cell

.The design of a 6T SRAM cell with 20 nm junctionless (JL) MOSFETs is reported. It is shown that a 6T SRAM cell designed with JL MOSFETs achieves a high static noise margin (SNM) of 185 mV, retention noise or hold margin (RNM) of 381 mV and writability current (IWR) of 33 mA along with a low leakage current of 2 pA at a supply voltage (VDD) of 0.9 V for cell and pullup ratios of 1. Results offer a new opportunity to design future SRAM cells with nanoscale JL MOSFETs.

Computational Verification of Two Universal Relations for Simple Ionic Liquids. Kinetic Properties of a Model 2:1 Molten Salt

Two semianalytical relations [Nature, 1996, 381, 137 and Phys. Rev. Lett. 2001, 87, 245901] predicting dynamical coefficients of simple liquids on the basis of structural properties have been tested by extensive molecular dynamics simulations for an idealized 2:1 model molten salt. In agreement with previous simulation studies, our results support the validity of the relation expressing the self-diffusion coefficient as a Function of the radial distribution functions for all thermodynamic conditions such that the system is in the ionic (ie., fully dissociated) liquid state. Deviations are apparent for high-density samples in the amorphous state and in the low-density, low-temperature range, when ions condense into AB(2) molecules. A similar relation predicting the ionic conductivity is only partially validated by our data. The simulation results, covering 210 distinct thermodynamic states, represent an extended database to tune and validate semianalytical theories of dynamical properties and provide a baseline for the interpretation of properties of more complex systems such as the room-temperature ionic liquids.

Comparison of Experimental PIV Data and CFD Simulations for Flow in a Diesel Particulate Filter Inlet Diffuser

Flow maldistribution of the exhaust gas entering a Diesel Particulate Filter (DPF) can cause uneven soot distribution during loading and excessive temperature gradients during the regeneration phase. Minimising the magnitude of this maldistribution is therefore an important consideration in the design of the inlet pipe and diffuser, particularly in situations where packaging constraints dictate bends in the inlet pipe close to the filter, or a sharp diffuser angle. This paper describes the use of Particle Image Velocimetry (PIV) to validate a Computational Fluid Dynamic (CFD) model of the flow within the inlet diffuser of a DPF so that CFD can be used with confidence as a tool to minimise this flow maldistribution. PIV is used to study the flow of gas into a DPF over a range of steady state flow conditions. The distribution of flow approaching the front face of the substrate was of particular interest to this study. Optically clear diffusing cones were designed and placed between pipe and substrate to allow PIV analysis to take place. Stereoscopic PIV was used to eliminate any error produced by the optical aberrations caused by looking through the curved wall of the inlet cone. In parallel to the experiments, numerical analysis was carried out using a CFD program with an incorporated DPF model. Boundary conditions for the CFD simulations were taken from the experimental data, allowing an experimental validation of the numerical results. The CFD model incorporated a DPF model, the cement layers seen in segmented filters and the intumescent matting that is commonly used to pack the filter into a metal casing. The mesh contained approximately 580,000 cells and used the realizable ?-e turbulence model. The CFD simulation predicted both pressure drop across the DPF and the velocity field within the cone and at the DPF face with reasonable accuracy, providing confidence in the use the CFD in future work to design new, more efficient cones.