Quantum master equation scheme of time-dependent density functional theory to time-dependent transport in nanoelectronic devices

In this work a practical scheme is developed for the first-principles study of time-dependent quantum transport. The basic idea is to combine the transport master equation with the well-known time-dependent density functional theory. The key ingredients of this paper include (i) the partitioning-free initial condition and the consideration of the time-dependent bias voltages which base our treatment on the Runge-Gross existence theorem; (ii) the non-Markovian master equation for the reduced (many-body) central system (i.e., the device); and (iii) the construction of Kohn-Sham master equations for the reduced single-particle density matrix, where a number of auxiliary functions are introduced and their equations of motion (EOMs) are established based on the technique of spectral decomposition. As a result, starting with a well-defined initial state, the time-dependent transport current can be calculated simultaneously along with the propagation of the Kohn-Sham master equation and the EOMs of the auxiliary functions.

Electron Beam Surface Treatment. Part I: Surface Hardening of AISI D3 Tool Steel

The effects of electron beam surface hardening treatment on the microstructure and hardness of AISI D3 tool steel have been investigated in this paper. The results showed that the microstructure of the hardened layer consisted of martensite, a dispersion

Finite Element Solutions for Plane Strain Mode I Crack with Strain Grading Effect

In this paper, a new phenomenological theory with strain gradient effects is proposed to account for the size dependence of plastic deformation at micro- and submicro-length scales. The theory fits within the framework of general couple stress theory and three rotational degrees of freedom omega(i) are introduced in addition to the conventional three translational degrees of freedom mu(i). omega(i) is called micro-rotation and is the sum of material rotation plus the particles' relative rotation. While the new theory is used to analyze the crack tip field or the indentation problems, the stretch gradient is considered through a new hardening law. The key features of the theory are that the rotation gradient influences the material character through the interaction between the Cauchy stresses and the couple stresses; the term of stretch gradient is represented as an internal variable to increase the tangent modulus. In fact the present new strain gradient theory is the combination of the strain gradient theory proposed by Chen and Wang (Int. J. Plast., in press) and the hardening law given by Chen and Wang (Acta Mater. 48 (2000a) 3997). In this paper we focus on the finite element method to investigate material fracture for an elastic-power law hardening solid. With remotely imposed classical K fields, the full field solutions are obtained numerically. It is found that the size of the strain gradient dominance zone is characterized by the intrinsic material length l(1). Outside the strain gradient dominance zone, the computed stress field tends to be a classical plasticity field and then K field. The singularity of stresses ahead of the crack tip is higher than that of the classical field and tends to the square root singularity, which has important consequences for crack growth in materials by decohesion at the atomic scale. (C) 2002 Elsevier Science Ltd. All rights reserved.

Energy Conversion in Shape Memory Alloy Heat Engine Part I: Theory

Shape Memory Alloy (SMA) can be easily deformed to a new shape by applying a small external load at low temperature, and then recovers its original configuration upon heating. This unique shape memory phenomenon has inspired many novel designs. SMA based heat engine is one among them. SMA heat engine is an environment-friendly alternative to extract mechanical energy from low-grade energies, for instance, warm wastewater, geothermal energy, solar thermal energy, etc. The aim of this paper is to present an applicable theoretical model for simulation of SMA-based heat engines. First, a micro-mechanical constitutive model is derived for SMAs. The volume fractions of austenite and martensite variants are chosen as internal variables to describe the evolution of microstructure in SMA upon phase transition. Subsequently, the energy equation is derived based on the first thermodynamic law and the previous SMA model. From Fourier’s law of heat conduction and Newton’s law of cooling, both differential and integral forms of energy conversion equation are obtained.

Mode I crack tip field with strain gradient effects

A plane strain mode I crack tip field with strain gradient effects is investigated. A new strain gradient theory is used. An elastic-power law hardening strain gradient material is considered and two hardening laws, i.e. a separation law and an integration Law are used respectively. As for the material with the separation law hardening, the angular distributions of stresses are consistent with the HRR field, which differs from the stress results([19]); the angular distributions of couple stresses are the same as the couple stress results([19]). For the material with the integration law hardening, the stress field and the couple stress field can not exist simultaneously, which is the same as the conclusion([19]), but for the stress dominated field, the angular distributions of stresses are consistent with the HRR field; for the couple stress dominated field, the angular distributions of couple stresses are consistent with those in Ref. [19]. However, the increase in stresses is not observed in strain gradient plasticity because the present theory is based on the rotation gradient of the deformation only, while the crack tip field of mode I is dominated by the tension gradient, which will be shown in another paper.

Thermal fatigue on pistons induced by shaped high power laser. Part I: Experimental study of transient temperature field and temperature oscillation

Thermal fatigue behavior is one of the foremost considerations in the design and operation of diesel engines. It is found that thermal fatigue is closely related to the temperature field and temperature fluctuation in the structure. In this paper, spatially shaped high power laser was introduced to simulate thermal loadings on the piston. The incident Gaussian beam was transformed into concentric multi-circular beam of specific intensity distribution with the help of diffractive optical element (DOE), and the transient temperature fields in the piston similar to those under working conditions could be achieved by setting up appropriate loading cycles. Simulation tests for typical thermal loading conditions, i.e., thermal high cycle fatigue (HCF) and thermal shock (or thermal low cycle fatigue, LCF) were carried out. Several important parameters that affect the transient temperature fields and/or temperature oscillations, including controlling mode, intensity distribution of shaped laser, laser power, temporal profile of laser pulse, heating time and cooling time in one thermal cycle, etc., were investigated and discussed. The results show that as a novel method, the shaped high power laser can simulate thermal loadings on pistons efficiently, and it is helpful in the study of thermal fatigue behavior in pistons. (C) 2007 Elsevier Ltd. All rights reserved.

High Order Multi-Moment Constrained Finite Volume Method. Part I: Basic Formulation

A new high-order finite volume method based on local reconstruction is presented in this paper. The method, so-called the multi-moment constrained finite volume (MCV) method, uses the point values defined within single cell at equally spaced points as the model variables (or unknowns). The time evolution equations used to update the unknowns are derived from a set of constraint conditions imposed on multi kinds of moments, i.e. the cell-averaged value and the point-wise value of the state variable and its derivatives. The finite volume constraint on the cell-average guarantees the numerical conservativeness of the method. Most constraint conditions are imposed on the cell boundaries, where the numerical flux and its derivatives are solved as general Riemann problems. A multi-moment constrained Lagrange interpolation reconstruction for the demanded order of accuracy is constructed over single cell and converts the evolution equations of the moments to those of the unknowns. The presented method provides a general framework to construct efficient schemes of high orders. The basic formulations for hyperbolic conservation laws in 1- and 2D structured grids are detailed with the numerical results of widely used benchmark tests. (C) 2009 Elsevier Inc. All rights reserved.

Dynamic P-I and P-V Curves for Semiconductor Lasers and Modulators

In this paper, we propose the dynamic P-V curve for modulator and P-I curve for laser diode, and present a simple approach to deriving the curves from the small-signal frequency responses measured using a microwave network analyzer. The linear response range, modulation efficiency, optimal driving conditions at different frequency can, therefore, be determined. It is demonstrated that the large-signal performance of electro-absorption (EA) modulator and the directly modulated semiconductor lasers can be predicted from the dynamic curved surface. Experiments show a good agreement between the evaluated characteristics and the measured large-signal performance.

Frequency dependence of junction capacitance of GaN p-i-n UV detectors

In this paper frequency dependence of small-signal capacitance of p-i-n UV detectors, which were fabricated on GaN grown on sapphire substrate by metalorganic chemical vapor deposition, has been studied. The Schibli-Milnes model was used to analyze the capacitance-frequency characteristics. According to high frequency C-V measurements, the deep level mean concentration is about 2.98 x 10(20) cm(-3). The deep level is caused by the un-ionised Mg dopant. The calculated Mg activation energy is 260 meV and the hole thermal capture cross section of the deep level is about 2.73 x 10(-22) cm(2). The applicability of the Schibli-Milnes model is also discussed when the concentration of deep levels exceeds that of the heavily doped n-side. It is concluded that the analytic expression of the Schibli-Milnes model can still be used to describe the capacitance-frequency characteristics of GaN p-i-n UV detectors in good agreement with experiment. (c) 2005 Elsevier Ltd. All rights reserved.

Deposition of p-type nc-SiC : H thin films with subtle carbon incorporation for applications in p-i-n solar cells

This paper presents a detailed study on the effects of carbon incorporation and substrate temperature on structural, optical, and electrical properties of p-type nanocrystalline amorphous silicon films. A p-nc-SiC: H thin film with optical gap of 1.92 eV and activation energy of 0.06 eV is obtained through optimizing the plasma parameters. By using this p-type window layer, single junction diphasic nc-SiC : H/a-Si : H solar cells have been successfully prepared with a V-oc of 0.94 eV.

Energy level analyses of even-parity J=1 and 2 Rydberg states of Sn I by multichannel quantum defect theory

This paper analyzes the energy levels along the even-parity J=1 and 2 Rydberg series of Sn I by multichannel quantum defect theory. A good agreement between theoretical and experimental energy levels was achieved. Below 59198 cm~(-1), a total of 85 and 23 new energy levels, respectively, in the J=1 and J=2 series, which cannot be measured previously by experiments, are predicted in this work. Based on the calculated admixture coefficients of each channel, interchannel interactions were discussed in detail. The results are helpful to understand the characteristics of configuration interaction among even-parity levels in Sn I.

Direct reduction of SO2 to elemental sulfur by the coupling of cold plasma and catalyst (I)

The direct reduction of SO2 to elemental sulfur in flue gas by the coupling of cold plasma and catalyst, being a new approach for SO2 reduction, was studied. In this process, CO2 can be disassembled to form CO, which acts as the reductant under the cold plasma. With the coupling of the cold plasma and the catalyst, sulfur dioxide was selectively reduced by CO to elemental sulfur with a byproduct of metal sulfate, e.g., FeSO4. In the present work, Fe2O3/gamma-Al2O3 was employed as the catalyst. The extent of desulfurization was more than 80%, and the selectivity of elemental sulfur is about 55%. The effects of water vapor, temperature, and the components of simulated flue gas were investigated. At the same time, the coupling of thermogravimetry and infrared method and a chemical analysis method were employed to evaluate the used catalyst. In this paper, we will focus on the discussion of the catalyst. The discussions of the detail of plasma will be introduced in another paper.

推求土壤水分运动参数的简单入渗法 I.理论分析

预报非饱和土壤水分运动必须首先获得土壤水分运动参数。土壤水分运动参数包括土壤水分特征曲线和导水率。本文使用积分方法求解了一维水平非饱和土壤水分运动问题，根据其解建立了推求非饱和土壤水分运动参数的简单入渗法，用以推求ｖａｎ Ｇｅｎｕｃｈｔｅｎ特征曲线模型中的参数α和ｎ。α和ｎ是根据湿润区的特征长度、吸渗率和土壤的饱和导水率（ｋｓ）来确定的，而非饱和导水率可由α、ｎ和Ｋｓ确定。这一新的简单入渗法是基于Ｒｉｃｈａｒｄｓ方程和土壤导水特征的闭合型方程。简单入渗法提供了利用瞬态水流方法来确定土壤水分特征曲线而替代通常的平衡法。简单入渗法是一个全新的、简捷的确定土壤导水特性的方法。

Type I collagen-templated assembly of silver nanoparticles and their application in surface-enhanced Raman scattering

Silver nanoparticles (Ag NPs) are one of the active substrates that are employed extensively in surface-enhanced Raman scattering (SERS), and aggregations of Ag NPs play an important role in enhancing the Raman signals. In this paper, we fabricated two kinds of SERS-active substrates utilizing the electrostatic adsorption and superior assembly properties of type I collagen. These were collagen-Ag NP aggregation films and nanoporous Ag films.

Fabrication, characterization, and application in surface-enhanced Raman spectrum of assembled type-I collagen-silver nanoparticle multilayered films

In this paper, we report a facile method for the fabrication of type-I collagen-silver nanoparticles (Ag NPs) multilayered films by utilizing type-I collagen as a medium. These samples were characterized by UV-vis spectra photometer, atomic force microscopy, scanning electron microscopy, and Fourier transform IR spectrum. Experimental results show that collagen molecules serve as effective templates to assemble Ag NPs into multilayer films. These samples exhibit high surface-enhanced Raman scattering (SERS) enhancement abilities.