四角晶相HfO2(001)表面原子和电子结构研究

采用基于第一性原理的密度泛函理论研究了四角晶相二氧化铪(t-HfO₂)体相及 其(001)表面的原子几何与电子结构.理论计算结果表明，t-HfO₂(001)表面不会 产生重构现象.与体相电子结构相比, t-HfO₂(001)表面态密度明显高于体相态 密度.其次，表面原子的态密度更靠近费米能级(E_F)，价带往低能量处移动，并 有表面态产生.计算结果表明了t-HfO₂表面禁带宽度明显低于体相的禁带宽度. t-HfO₂(001)的表面态产生以及表面禁带宽度减小是由于Hf原子与O原子的配位 数减少，表面原子周围的环境发生变化而引起的. 关键词： 密度泛函理论 2(001)')" href="#">t-HfO₂(001) 表面电子结构     

A warehouse-based design model for reverse logistics

In this paper, an MILP formulation is proposed for the design of a reverse logistics network based on a warehouse location–allocation model, which optimizes, simultaneously, the forward and reverse networks. A single product model with unlimited capacity is first defined. Subsequently, the model is extended to a multi-product capacitated recovery network model, where capacity limitations and a multi-product system can be considered. The proposed model is compared to published work in the field, where different model assumptions have been proposed. Two cases are described so as to gain a better insight into the model and allow a comparative analysis.     

Study of asymmetric charge writing on Pb(Zr,Ti)O3 thin films by Kelvin probe force microscopy

Polycrystalline Pb(Zr_0.55Ti_0.45)O₃ thin film was deposited on Pt/Ti/SiO₂/Si(1 0 0) by radio-frequency-magnetron sputtering method, and the writing of charge bits on the surface of PZT thin film was studied by Kelvin probe force microscopy. It is found that the surface potential of the negative charge bits are higher than those of the corresponding positive ones. When ferroelectric polarization switching occurs, the potential difference becomes even more remarkable. A qualitative model was proposed to explain the origin of the asymmetric charge writing. It is demonstrated that the internal field in the interface layer, which is near the ferroelectric/electrode interface in ferroelectric film, is likely to be the cause for the occurrence of this phenomenon.     

Quantum states in fabricating poly-Si films

The quantum states are presented in these processions of fabricating poly-Si films. Amorphous silicon films prepared by PECVD has been crystallized by conventional furnace annealing (FA) and rapid thermal annealing (RTA), respectively. It is found that the thin films grain size present quantum states with the increasing of the gas flow ratios of SiH₄, H₂ mixture, substrate temperatures, frequency power, annealing temperature and time.     

Electroactive conducting polymers for corrosion control

There is an intensive effort underway to develop new corrosion control coatings for structural metals. In part, this effort has been motivated by the desire to replace chromium(VI)-containing coatings currently used for corrosion control of iron and aluminum alloys. Cr(VI) has been shown to be hazardous to the environmental and to human health, and its use in many countries will be sharply curtailed in the coming years. Electroactive conducting polymers (ECPs) represent a class of interesting materials currently being explored for use in corrosion control coating systems, possibly as a replacement for Cr(VI)-based coatings. The electroactivity and the electronic conductivity (or semiconductivity) of ECPs set them apart from traditional organic coatings. As with chromate, interesting and potentially beneficial interactions of ECPs with active metal alloys such as steel and aluminum are anticipated, with concomitant alteration of their corrosion behavior. A review of this active research area will be presented in two parts. Here in Part 1, a general introduction to the topic of corrosion control by ECPs will be presented, including an overview of corrosion and its control by traditional methods, an introduction to ECPs and their properties, and a discussion of the processing issues surrounding the use of ECPs as coatings. Part 1 also includes a review of the literature on the use of ECPs as coatings (or components of coatings) on non-ferrous active metals, principally aluminum and aluminum alloys, although some work on zinc, copper, silver, titanium and silicon will also be described. In Part 2 of this review (to be published in the next issue of this journal), the rather extensive literature on the use of ECPs for the corrosion control of ferrous alloys (steels) will be reviewed. Electronic Publication     

Quadratic data envelopment analysis

Data Envelopment Analysis (DEA) offers a piece-wise linear approximation of the production frontier. The approximation tends to be poor if the true frontier is not concave, eg in case of economies of scale or of specialisation. To improve the flexibility of the DEA frontier and to gain in empirical fit, we propose to extend DEA towards a more general piece-wise quadratic approximation, called Quadratic Data Envelopment Analysis (QDEA). We show that QDEA gives statistically consistent estimates for all production frontiers with bounded Hessian eigenvalues. Our Monte-Carlo simulations suggest that QDEA can substantially improve efficiency estimation in finite samples relative to standard DEA models.     

Effective dimensionality approach to the RKKY interaction in multilayer systems

We consider RKKY interaction in a quasi 2D system with nonparabolic dispersion. In our paper we calculate the RKKY range function assuming the in-layer confinement via effective dimensionality approach. We show, that indirect magnetic exchange in our system can be modelled by the effective spectral dimension which equals one.     

稀掺杂GaNxAs1－x(x≤0.03)薄膜的调制光谱研究

利用室温下压电调制反射光(PzR)谱技术系统测量了N掺杂浓度为0.0%—3%的分子束外延生长GaN_xAs_1-x薄膜，并对图谱中所观察的光学跃迁进行了指认.在GaN_0.005As_0.995和GaN_0.01As_0.99薄膜的PzR谱中观察到此前只在椭圆偏振谱中才看到的N掺杂相关能态E₁+Δ₁+Δ_N.当N掺杂浓度达到 关键词： 压电调制反射光谱(PzR) xAs_1-x薄膜')" href="#">GaN_xAs_1-x薄膜 分子束外延(MBE)     

Scanning tunnelling microscope studies of growth of RuO2（110） thin layer on Ru（0001）

This paper reports that the growth of RuO_x(110) thin layer growth on Ru(0001) has been investigated by means of scanning tunnelling microscope (STM). The STM images showed a domain structure with three rotational domains of RuO_x(110) rotated by an angle of 120℃. The as-grown RuO_x(110) thin layer is expanded from the bulk-truncated RuO_x(110) due to the large mismatch between RuO_x(110) and the Ru(0001) substrate. The results also indicate that growth of RuO_x(110) thin layer on the Ru(0001) substrate by oxidation tends first to formation of the Ru-O (oxygen) chains in the [001] direction of RuO_x(110).     

On the Boltzmann Equation for Fermi–Dirac Particles with Very Soft Potentials: Averaging Compactness of Weak Solutions

The paper considers macroscopic behavior of a Fermi–Dirac particle system. We prove the L ¹-compactness of velocity averages of weak solutions of the Boltzmann equation for Fermi–Dirac particles in a periodic box with the collision kernel b(cos θ)|ρ−ρ _*|^γ, which corresponds to very soft potentials: −5 < γ ≤ −3 with a weak angular cutoff: ∫₀ ^π b(cos θ)sin ³θ dθ < ∞. Our proof for the averaging compactness is based on the entropy inequality, Hausdorff–Young inequality, the L ^∞-bounds of the solutions, and a specific property of the value-range of the exponent γ. Once such an averaging compactness is proven, the proof of the existence of weak solutions will be relatively easy.