A detailed chemistry simulation of the SI-HCCI transition

A Stochastic Reactor Model (SRM) has been used to simulate the transition from Spark Ignition (SI) mode to Homogeneous Charge Compression Ignition (HCCI) mode in a four cylinder in-line four-stroke naturally aspirated direct injection SI engine with cam profile switching. The SRM is coupled with GT-Power, a one-dimensional engine simulation tool used for modelling engine breathing during the open valve portion of the engine cycle, enabling multi-cycle simulations. The model is initially calibrated in both modes using steady state data from SI and HCCI operation. The mode change is achieved by switching the cam profiles and phasing, resulting in a Negative Valve Overlap (NVO), opening the throttle, advancing the spark timing and reducing the fuel mass as well as utilising a pilot injection. Experimental data is presented along with the simulation results. The model is used to investigate key control parameters and their effects on parameters that are difficult to measure experimentally. The effect of the spark in the first HCCI cycles is found to have a major impact on the stability of the transition. Copyright © 2010 SAE International.

Bayesian inference and learning in Gaussian process state-space models with Particle MCMC

State-space models are successfully used in many areas of science, engineering and economics to model time series and dynamical systems. We present a fully Bayesian approach to inference and learning (i.e. state estimation and system identification) in nonlinear nonparametric state-space models. We place a Gaussian process prior over the state transition dynamics, resulting in a flexible model able to capture complex dynamical phenomena. To enable efficient inference, we marginalize over the transition dynamics function and, instead, infer directly the joint smoothing distribution using specially tailored Particle Markov Chain Monte Carlo samplers. Once a sample from the smoothing distribution is computed, the state transition predictive distribution can be formulated analytically. Our approach preserves the full nonparametric expressivity of the model and can make use of sparse Gaussian processes to greatly reduce computational complexity.

First-principles study of ground-state properties and high pressure behavior of ThO2

The mechanical properties, electronic structure and phonon dispersion of ground state ThO2 as well as the structure behavior up to 240 GPa are studied using first-principles density-functional theory. Our calculated elastic constants indicate that both the ground-state fluorite structure and high pressure cotunnite structure of ThO2 are mechanically stable. The bulk modulus, shear modulus, and Young's modulus of cotunnite ThO2 are all smaller by approximately 25% compared with those of fluorite ThO2. The Poisson's ratios of both structures are approximately equal to 0.3 and the hardness of fluorite ThO2 is 22.4 GPa. The electronic structure and bonding nature of fluorite ThO2 are fully analyzed, and show that the Th-O bond displays a mixed ionic/covalent character. The phase transition from the fluorite to cotunnite structure is calculated to occur at the pressure of 26.5 GPa, consistent with recent experimental measurement by ldiri et al. [1]. For the cotunnite phase it is further predicted that an isostructural transition takes place in the pressure region of 80-130 GPa.

Origins of magnetism in transition metal doped Cul

Cupric iodide is a p-type semiconductor and has a large band gap. Doping of Mn, Co, and Ni are found to make gamma-CuI ferromagnetic ground state, while Cr-doped and Fe-doped CuI systems are stabilized in antiferromagnetic configurations. The origins of the magnetic ordering are demonstrated successfully by the phenomenological band coupling model based on d-d level repulsions between the dopant ions. Furthermore, using a molecular-orbital bonding model, the electronic structures of the doped CuI are well understood. According to Heisenberg model, high-T-C may be expected for CuI:Mn and CuI:Ni if there are no native defects or other impurities.

The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

First-Principles Study of Magnetic Properties of 3d Transition Metals Doped in ZnO Nanowires

The defect formation energies of transition metals (Cr, Fe, and Ni) doped in the pseudo-H passivated ZnO nanowires and bulk are systematically investigated using first-principles methods. The general chemical trends of the nanowires are similar to those of the bulk. We also show that the formation energy increases as the diameter of the nanowire decreases, indicating that the doping of magnetic ions in the ZnO nanowire becomes more difficult with decreasing diameter. We also systematically calculate the ferromagnetic properties of transition metals doped in the ZnO nanowire and bulk, and find that Cr ions of the nanowire favor ferromagnetic state, which is consistent with the experimental results. We also find that the ferromagnetic coupling state of Cr is more stable in the nanowire than in the bulk, which may lead to a higher T (c) useful for the nano-materials design of spintronics.

Low-temperature magnetotransport behaviors of heavily Mn-doped (Ga,Mn)As films with high ferromagnetic transition temperature

We report the low-temperature magnetotransport behaviors of (Ga,Mn)As films with the nominal Mn concentration x larger than 10%. The ferromagnetic transition temperature T-C can be enhanced to 191 K after postgrowth annealing (Ga,Mn)As with x=20%. The temperature T-m, corresponding to the resistivity minimum in the curve of resistivity versus temperature at temperature below T-C, depends on Mn concentration, annealing condition, and magnetic field. Moreover, we find that the variable-range hopping may be the main conductive mechanism when temperature is lower than T-m.

Theoretical investigation of intersubband transition in AlxGa1-xN/GaN/AlyGa1-yN step quantum well

A modified self-consistent method is introduced for the design of AlxGa1-xN/GaN step quantum well (SQW) with the position and energy-dependent effective mass. The effects of nonparabolicity are included. It is shown that the nonparabolicity effect is minute for the lowest subband energy level and grows in size for the higher subband states. The effects of nonparabolicity have significant influence on the transition energies and the oscillator strengths and should be taken into account in the investigation of the optical transitions. The strong asymmetric property introduced by the step quantum well magnifies the weak intersubband transition from the ground state to the third state (1 -> 3). It is shown that in an appropriate scope, the intersubband transition (1 -> 3) has the comparable oscillator strength with transition from the ground state to the second one (1 -> 2), which suggests the possible application of the two-color photodetectors. The results of this work should provide useful guidance for the design of optically pumped asymmetric quantum well lasers and quantum well infrared photodetectors (QWIPs). (c) 2005 Elsevier B.V. All rights reserved.

Singlet-triplet transition in quantum dots confined by triangular and bowl-like potentials: the effect of electric fields

We theoretically investigate the energy spectra of two-electron two-dimensional (2e 2D) quantum dots (QDs) confined by triangular potentials and bowl-like potentials in a magnetic field by exact diagonalization in the framework of effective mass theory. An in-plane electric field is,found to contribute to the singlet-triplet transition of the ground state of the 2e 2D QDs confined by triangular or bowl-like potentials in a perpendicular magnetic field. The stronger the in-plane electric field, the smaller the magnetic field for the total spin of the ground states in the dot systems to change from S = 0 to S = 1. However, the influence of an in-plane electric field on the singlet-triplet transition of the ground state of two electrons in a triangular QD modulated by a perpendicular magnetic field is quite small because the triangular potential just deviates from the harmonic potential well slightly. We End that the strength of the perpendicular magnetic field needed for the spin singlet-triplet transition of the ground state of the QD confined by a bowl-like potential is reduced drastically by applying an in-plane electric field.

Loschmidt echo and Berry phase of a quantum system coupled to an XY spin chain: Proximity to a quantum phase transition

We study the Loschmidt echo (LE) of a coupled system consisting of a central spin and its surrounding environment described by a general XY spin-chain model. The quantum dynamics of the LE is shown to be remarkably influenced by the quantum criticality of the spin chain. In particular, the decaying behavior of the LE is found to be controlled by the anisotropy parameter of the spin chain. Furthermore, we show that due to the coupling to the spin chain, the ground-state Berry phase for the central spin becomes nonanalytical and its derivative with respect to the magnetic parameter lambda in spin chain diverges along the critical line lambda=1, which suggests an alternative measurement of the quantum criticality of the spin chain.

Silicon thin films prepared in the transition region and their use in solar cells

Diphasic silicon films (nc-Si/a-Si:H) have been prepared by a new regime of plasma enhanced chemical vapour deposition in the region adjacent of phase transition from amorphous to microcrystalline state. Comparing to the conventional amorphous silicon (a-Si:H), the nc-Si/a-Si:H has higher photoconductivity (sigma(ph)), better stability, and a broader light spectral response range in the longer wavelength range. It can be found from Raman spectra that there is a notable improvement in the medium range order. The blue shift for the stretching mode and red shift for the wagging mode in the IR spectra also show the variation of the microstructure. By using this kind of film as intrinsic layer, a p-i-n junction solar cell was prepared with the initial efficiency of 8.51 % and a stabilized efficiency of 8.01% (AM 1.5, 100 mw/cm(2)) at room temperature. (c) 2006 Published by Elsevier B.V.

Pressure-induced phase transition of nanocrystalline zinc sulfide

In situ energy dispersive X-ray diffraction measurements on nanocrystalline zinc sulfide have been performed by using diamond anvil cell with synchrotron radiation. There is a phase transition which the ultimate structure is rocksalt when the pressure is up to 16.0GPa. Comparing the structure of body materials, the pressure of the phase transition of nano zinc sulfide is high. We fit the: Birch-Murnaghan equation of state and obtained its ambient pressure bulk modulus and its pressure derivative. The bulk modulus of nanocrystalline zinc sulfide is higher than that of body materials, it indicate that the rigidity of nanocrystalline zinc sulfide is high.

Impact of polarization on quasi-two-dimensional exciton and barrier-width dependence of the exciton associated transition in wurtzite III-V nitride quantum wells

Excitonic states in AlxGa1-xN/GaN quantum wells (QWs) are studied within the framework of effective-mass theory. Spontaneous and piezoelectric polarizations are included and their impact on the excitonic states and optical properties are studied. We witnessed a significant blue shift in transition energy when the barrier width decreases and we attributed this to the redistribution of the built-in electric field between well layers and barrier layers. For the exciton the binding energies, we found in narrow QWs that there exists a critical value for barrier width, which demarcates the borderline for quantum confinement effect and the quantum confined Stark effect. Exciton and free carrier radiative lifetimes are estimated by simple argumentation. The calculated results suggest that there are efficient non-radiative mechanisms in narrow barrier QWs. (C) 2002 Elsevier Science Ltd. All rights reserved.