THEORETICAL TREATMENT OF A3B5 CHLORIDE VAPOR-PHASE EPITAXY - GROWTH, DOPING, OPTIMIZATION

A theoretical description of chloride vapour-phase epitaxy (CVPE) has been proposed which contains two-dimensional (2D) gas-dynamic equations for transport of reactive components and kinetic equations for surface growth processes connected by nonlinear adiabatic boundary conditions. No one of these stages is supposed to be the limiting one. Calculated variations of growth rate and impurity concentrations along the growing layer fit experimental data well.

QUANTUM WAVE-GUIDE THEORY FOR MESOSCOPIC STRUCTURES

A one-dimensional quantum waveguide theory for mesoscopic structures is proposed, and the boundary conditions of the wave functions at an intersection are given. The Aharonov-Bohm effect is quantitatively discussed with use of this theory, and the reflection, transmission amplitudes, etc., are given as functions of the magnetic flux, the arm lengths, and the wave vector. It is found that the oscillating current consists of a significant component of the second harmonic. This theory is also applied to investigate quantum-interference devices. The results on the Aharonov-Bohm effect and the quantum-interference devices are found to be in agreement with previous theoretical results.

BAND DISPERSION IN THE RECURSION METHOD

The advantages of the supercell model in employing the recursion method are discussed in comparison with the cluster model. A transformation for changing complex Bloch-sum seed states to real seed states in recursion calculations is presented and band dispersion in the recursion method is extracted with use of the Lanczos algorithm. The method is illustrated by the band structure of GaAs in the empirical tight-binding parametrized model. In the supercell model, the treatment of boundary conditions is discussed for various seed-state choices. The method is useful in applying tight-binding techniques to systems with substantial deviations from periodicity.

Electronic structures of T-shaped quantum wires

In this paper, we propose the periodic boundary condition which can be applied to a variety of semiconductor nanostructures to overcome che difficulty of solving Schrodinger equation under the natural boundary condition. When the barrier width is large enough. the average of the maximum and minimum of energy band under the periodic boundary condition is very close to the energy level obtained under the natural boundary condition. As an example, we take the GaAs/Ga1-xAlxAs system, If the width of the Ga1-xAlxAs barrier is 200 Angstrom, the average of the maximum and minimum of energy band of the GaAs/Ga1-xAlxAs superlattices is very close to the energy level of the GaAs/Ga1-xAlxAs quantum wells (QWs). We give the electronic structure effective mass calculation of T-shaped quantum wires (T-QWRs) under the periodic boundary condition, The lateral confinement energies E1D-2D of electrons and holes, the energy difference between T-QWRs and QWs, are precisely determined.

Kinetics and transport model for the chemical vapor epitaxy of GexSi1-x

A numerical model that combines mass transport and surface kinetics was applied, for the first time, to the chemical vapor epitaxy of GexSi1-x. The temperature, velocity and concentration fields were calculated from the conservation equations for energy, momentum and species coupled with the boundary conditions on the growth surface which were determined by surface kinetics. The deposition rates of Si and Ge were assumed to be limited, respectively, by surface kinetics and mass transport. A theoretical relation between the initial conditions and the Ge composition in the solid was established. The calculated growth rate as well as the Ge composition in the solid and its dependence on growth temperature agree well with experimental data.

A transfer matrix approach to conductance in quantum waveguides

A transfer matrix approach is presented for the study of electron conduction in an arbitrarily shaped cavity structure embedded in a quantum wire. Using the boundary conditions for wave functions, the transfer matrix at an interface with a discontinuous potential boundary is obtained for the first time. The total transfer matrix is calculated by multiplication of the transfer matrix for each segment of the structure as well as numerical integration of coupled second-order differential equations. The proposed method is applied to the evaluation of the conductance and the electron probability density in several typical cavity structures. The effect of the geometrical features on the electron transmission is discussed in detail. In the numerical calculations, the method is found to be more efficient than most of the other methods in the literature and the results are found to be in excellent agreement with those obtained by the recursive Green's function method.

森林流域单元水文模型的构建与应用

目前全球缺水、水污染、洪涝灾害以及水土流失仍然非常严重，尤其在我国北方地区。流域水文模型可用来进行不同需水管理的情景分析，为解决我国水问题提供科学依据。分布式水文模型是流域水文模型的发展方向，具有显著特点：1）应用前景广泛，不仅可以模拟流域水文过程，还可以协助模拟泥沙或污染物的运移过程，为水利工程设计、水土保持、环境保护等领域提供技术支持；2）能够预测流域土地利用或气候变化下的流域水文响应过程变化，为管理部门提供决策支持；3）模型所需要的参数全部具有物理意义，可通过实际测量确定，适合模拟实测系列较短或是无观测流域的水文过程；4）对于目前国际水文界的前沿问题—水文尺度转换提供了一种有效的解决途径。 然而分布式水文模型还不完善，如1)真实性问题。对一些水文过程和边界条件还不确定。2)尺度转换问题。目前很少考虑尺度对参数有效性的影响。3)检验问题。还无法判断对有些难以测量的水文状态变量的模拟正确与否。4)计算时间和数据存储的问题。有些分布式水文模型虽然具有很强的水文物理基础和完善的模型结构，但是计算时间过长和(或)数据存储过大，难以应用。上述问题的核心就是对分布式水文模型的核心—单元水文模型的研究不够，需要为进一步完善单元水文模型进行研究。 本文采用饱和入渗理论、Saint-Venant方程、Richards方程、Penman-Monteith方程等等构建了以有限差分法求解的适用于森林流域的单元水文模型，并通过实验室模拟试验和坡地径流场资料进行了验证，主要结论为： 通过不同坡度和不同雨强下的室内坡面产汇流实验模拟，表明：该模型模拟的坡面流和壤中流过程与实测过程基本一致，峰现时间、径流历时、峰值流量、出流总量模拟值与实测值的相对误差均较小，基本小于10%。模型的模拟精度较高，实用性较强，为深入研究壤中流机制和改进流域降雨-径流模型提供了理论依据。 通过坡地径流观测场实测资料的验证，表明：该模型模拟的坡面流过程精度较高，累计流量的精度更高于小时过程的精度，离差系数、效率系数、确定系数均较理想，具有应用价值，有助于改善分布式水文模型在森林流域的模拟效果。

耗散粒子动力学处理复杂固体壁面的一种有效方法

耗散粒子动力学(dissipative particle dynamics,DPD)作为一种介观尺度拉格朗日型粒子方法,已经成功地应用于微纳米流动和生化科技的研究中. 复杂固体壁面的处理和壁面边界条件的实施一直是DPD方法发展及应用的一个障碍. 提出了处理复杂固体壁面的一种新的方法. 复杂固体区域通过冻结随机分布并且达到平衡状态的DPD粒子代表;所冻结的DPD粒子位于临近流动区域的一个截距内;在靠近固体壁面的流动区域中设置流动反弹层,当流动DPD粒子进入此流动层后反弹回流动区域. 应用这种固体壁面处理方法.

Impact of Brunswick river mouth training walls on adjacent beaches, Brunswick heads, New South Wales, Australia

River training walls have been built at scores of locations along the NSW coast and their impacts on shoreline change are still not fully understood. In this study, the Brunswick River entrance and adjacent beaches are selected for examination of the impact of the construction of major training walls. Thirteen sets of aerial photographs taken between 1947 and 1994 are used in a CIS approach to accurately determine tire shoreline Position, beach contours and sand volumes, and their changes in both time and space, and then to assess the contribution of both tire structures and natural hydrodynamic conditions to large scale (years-decades and kilometres) beach changes. The impact of the training walls can be divided into four stages: natural conditions prior to their construction (pre 1959), major downdrift erosion and updrift accretion during and. following the construction of the walls in 1959 similar to 1962 and 1966. diminishing impact of the walls between 1966 and 1987, and finally no apparent impact between 1987 similar to 1994. The impact extends horizontally about 8 km updrift and 17 km downdrift, and temporally up to 25 years..

Simulation of barotropic and baroclinic tides in the South China Sea

The four leading tidal constituents M-2, S-2, K-1 and O-1 in the South China Sea are simulated by using POM. The model is forced with tide-generating potential and four leading tidal constituents at the open boundary. In order to simulate more exactly, TOPEX/Poseidon altimeter data are assimilated into the model and the open boundary is optimized. The computed co-tidal charts for M-2 and K-1 constituents are generally consistent with previous results in this region. The numerical simulation shows that energetic internal tides are generated over the bottom topography such as the Dongsha Islands, the Xisha Islands, the Zhongsha Islands, the Nansba Islands and the Luzon Strait.

Factors influencing the climatological mixed layer depth in the South China Sea: numerical simulations

The mixed layer depth (MLD) in the upper ocean is an important physical parameter for describing the upper ocean mixed layer. We analyzed several major factors influencing the climatological mixed layer depth (CMLD), and established a numerical simulation in the South China Sea (SCS) using the Regional Ocean Model System (ROMS) with a high-resolution (1/12A degrees x1/12A degrees) grid nesting method and 50 vertical layers. Several ideal numerical experiments were tested by modifying the existing sea surface boundary conditions. Especially, we analyzed the sensitivity of the results simulated for the CMLD with factors of sea surface wind stress (SSWS), sea surface net heat flux (SSNHF), and the difference between evaporation and precipitation (DEP). The result shows that of the three factors that change the depth of the CMLD, SSWS is in the first place, when ignoring the impact of SSWS, CMLD will change by 26% on average, and its effect is always to deepen the CMLD; the next comes SSNHF (13%) for deepening the CMLD in October to January and shallowing the CMLD in February to September; and the DEP comes in the third (only 2%). Moreover, we analyzed the temporal and spatial characteristics of CMLD and compared the simulation result with the ARGO observational data. The results indicate that ROMS is applicable for studying CMLD in the SCS area.

潮波模型的优化开边界方法研究

数值模式是潮波研究的一种有利手段，但在研究中会面临各种具体问题，包括开边界条件的确定、底摩擦系数和耗散系数的选取等。数据同化是解决这些问题的一种途径，即利用有限数量的潮汐观测资料对潮波进行最优估计，其根本目的是迫使模型预报值逼近观测值，使模式不要偏离实际情况太远。本文采用了一种优化开边界方法，沿着数值模型的开边界优化潮汐水位信息，目的是设法使数值解在动力约束的意义下接近观测值，获得研究区域的潮汐结果。边界值由指定优化问题的解来定，以提高模拟区域的潮汐精度，最优问题的解是基于通过开边界的能量通量的变化，处理开边界处的观测值与计算值之差的最小化。这里提供了辐射型边界条件，由Reid 和Bodine（本文简称为RB）推导，我们将采用的优化后的RB方法（称为ORB）是优化开边界的特殊情况。 本文对理想矩形海域（ E- E， N- N， 分辨率 ）进行了潮波模拟，有东部开边界，模式采用ECOM3D模式。对数据结果的误差分析采用，振幅平均偏差，平均绝对偏差，平均相对误差和均方根偏差四个值来衡量模拟结果的好坏程度。 需要优化入开边界的解析潮汐值本文采用的解析解由方国洪《海湾的潮汐与潮流》（1966年）方法提供，为验证本文所做的解析解和方文的一致，本文做了其第一个例子的关键值a,b,z,结果与其结果吻合的相当好。但略有差别，分析的可能原因是两法在具体迭代方案和计算机保留小数上有区别造成微小误差。另外，我们取m=20，得到更精确的数值，我们发现对前十项的各项参数值，取m=10,m=20各项参数略有改进。当然我们可以获得m更大的各项参数值。 同时为了检验解析解的正确性讨论m和l变化对边界值的影响，结果指出，增大m，m=20时，u的模最大在本身u1或u2的模的6%；m=100时，u的模最大在本身u1或u2的模的4%；m再增大，m=1000时，u的模最大在本身u1或u2的模的4%，改变不大。当l<1时， =0处u的模最大为2。当l=1时， =0处u的模最大为0.1，当l>1时，l越大，u的模越小，当l=10时，u的模最大为0.001，可以认为为0。 为检验该优化方法的应用情况，我们对理想矩形区域进行模拟，首先将本文所采用的优化开边界方法应用于30m的情况，在开边界优化入开边界得出模式解，所得模拟结果与解析解吻合得相当好，该模式解和解析解在整个区域上，振幅平均绝对偏差为9.9cm,相位平均绝对偏差只有4.0 ，均方根偏差只有13.3cm，说明该优化方法在潮波模型中有效。 为验证该优化方法在各种条件下的模拟结果情况，在下面我们做了三类敏感性试验： 第一类试验：为证明在开边界上使用优化方法相比于没有采用优化方法的模拟解更接近于解析解，我们来比较ORB条件与RB条件的优劣，我们模拟用了两个不同的摩擦系数，k分别为：0,0.00006。 结果显示，针对不同摩擦系数，显示在开边界上使用ORB条件的解比使用RB条件的解无论是振幅还是相位都有显著改善，两个试验均方根偏差优化程度分别为84.3%，83.7%。说明在开边界上使用优化方法相比于没有采用优化方法的模拟解更接近于解析解，大大提高了模拟水平。上述的两个试验得出， k=0.00006优化结果比k=0的好。 第二类试验，使用ORB条件确定优化开边界情况下，在东西边界加入出入流的情况，流考虑线性和非线性情况，结果显示，加入流的情况，潮汐模拟的效果降低不少，流为1Sv的情况要比5Sv的情况均方根偏差相差20cm,而不加流的情况只有0.2cm。线性流和非线性流情况两者模式解相差不大，振幅，相位各项指数都相近, 说明流的线性与否对结果影响不大。 第三类试验，不仅在开边界使用ORB条件，在模式内部也使用ORB条件，比较了内部优化和不优化情况与解析解的偏差。结果显示，选用不同的k,振幅都能得到很好的模拟，而相位相对较差。另外，在内部优化的情况下，考虑不同的k的模式解， 我们选用了与解析解相近的6个模式解的k,结果显示，不同的k,振幅都能得到很好的模拟，而相位较差。 总之，在开边界使用ORB条件比使用RB条件好，振幅相位都有大幅度改进，在加入出入流情况下，流的大小对模拟结果有影响，但线形流和非线性流差别不大。内部优化的结果显示，模式采用不同的k都能很好模拟解析解的振幅。

Theoretical investigation on the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface

In this paper, the adsorption of Ag+ and hydrated Ag+ cations on clean Si(111) surface were investigated by using cluster (Gaussian 03) and periodic (DMol(3)) ab initio calculations. Si(111) surface was described with cluster models (Si14H17 and Si22H21) and a four-silicon layer slab with periodic boundary conditions. The effect of basis set superposition error (BSSE) was taken into account by applying the counterpoise correction. The calculated results indicated that the binding energies between hydrated Ag+ cations and clean Si(111) surface are large, suggesting a strong interaction between hydrated Ag+ cations and the semiconductor surface. With the increase of number, water molecules form hydrogen bond network with one another and only one water molecule binds directly to the Ag+ cation. The Ag+ cation in aqueous solution will safely attach to the clean Si(111) surface.

Photosynthetic depression in relation to plant architecture in two alpine herbaceous species

The Qinghai-Tibet Plateau is characterized by extremely high radiation, which may induce down-regulation of photosynthesis in plants living in this alpine ecosystem. To clarify whether photoinhibition occurs in the alpine environment and to discern its underlying mechanisms, we examined photosynthetic gas exchange and fluorescence emission in response to the changes in photosynthetic photon flux density (PPFD) and leaf temperature under natural regimes for two herbaceous species: prostrate Saussurea superba and erect-leaved Saussurea katochaete from altitude 3250 m on the Qinghai-Tibet Plateau. S. superba intercepted a higher maximum PPFD and experienced much higher leaf temperature than the erect-leaved S. katochaete. S. superba exhibited a much higher light saturation point for photosynthesis than S. katochaete. Under controlled conditions, the former species had higher CO2 uptake rates and neither species showed obvious photosynthetic down-regulation at high PPFD. Under natural environmental conditions, however, apparent photoinhibition, indicated by reduced electron transport rate (ETR), was evident at high PPFD for both species. After a night frost, the photochemistry of S. katochaete was depressed markedly in the early morning and recovered by mid-day. After a frost-free night, it was high in the morning and low at noon due to high radiation. S. superba did not respond to the night frost in terms of daytime photochemical pattern. In both species, photochemical depression was aggravated by high leaf temperature and the erect species was more sensitive to high temperature. This study suggests that the high radiation on the Qinghai-Tibet Plateau is likely to induce rapidly reversible photoinhibition, which is related closely to plant architecture. Photochemistry in the prostrate species seems able to tolerate higher PPFD, without obvious suppression, than the erect species. (C) 2003 Elsevier Science B.V. All rights reserved.

元谋盆地河湖相沉积记录的上新世印度季风转型事件

The Indian monsoon, an integral part of the global climate system, has been extensively investigated during the past decades. Most of the proxy records are derived from marine sediments and focused on time periods of the late Miocene and Pleistocene. The Pliocene represents a period when Earth’s boundary conditions underwent dramatic changes. However, variations of the Indian monsoon during the Pliocene and its forcing mechanisms have remained unclear. The Yuanmou Basin, located in the region of the Indian monsoon, provides an ideal target for understanding the Pliocene history of Indian monsoon variations. Detailed investigations on the lithostratigraphy, magnetostratigraphy and limnology of a 650-m-thick fluvio-lacustrine sedimentary sequence from the basin are carried out in the present study. The clay and clay-plus-fine-silt fractions of the sediments are referred to the midlake-facies components, and changes in the percentages of both fractions generally reflect changes in the water level of the lakes developed in the basin closely related to variations in the intensity of the Indian monsoon. Whereas the greenish-gray lacustrine mud beds represent the environment of deep-water lakes, and the frequency of individual lacustrine mud beds is considered to indicate the frequency of the deep-water lakes developed in the basin associated with the variability of the Indian monsoon. The proxy data suggest that the Indian monsoon experienced abrupt shifts at 3.53, 3.14, 2.78 and 2.42 Ma, respectivey. 1) Since 3.53 Ma, the midlake-facies components displayed a general trend of increase in the concentrations, accompanied by an increase in the sedimentation rate from an average ~10 to 25 cm ka–1. The data suggest that high stands of the lakes in the basin rose progressively, implying a gradual intensification of the Indian monsoon since that time. This shift occurred coeval with the accelerated uplift of the northern Tibetan Plateau, denoting a close link between the Indian monsoon strengthening and the Tibetan Plateau uplifting. 2) 2.78 Ma ago, the concentrations of the midlake-facies components decreased abruptly and the dominant fraction of the sediments turned to fluvial sands. The data indicate that lakes in the basin disappeared, reflecting a dramatic decline in the intensity of the Indian monsoon at that time. This shift coincided with the formation of extensive Northern Hemisphere ice sheets, implying a quick response of the low-latitude monsoon regime to the high-latitude glaciation. 3) At 3.14 Ma, the initial appearance of blackish-grey mud beds with long durations and occasional occurrences of lacustrine mud beds indicate that the basin was overall dominated by shallow lakes, implying a shift to decreased variability of the Indian monsoon at that time. At 2.42 Ma, an increase in the frequency and a decrease in the duration of the lacustrine mud beds suggest that deep-water lakes were frequently developed in the basin, denoting a shift to increased variability of the Indian monsoon at that time. The former shift coincides with the onset of large-scale glaciation in the circum Atlantic region and the latter corresponds to the inception of predominance of the 41 ka periodicity in Northern Hemisphere ice-sheet cover fluctuations, presumably suggesting a physical link between the Indian monsoon system and the high-latitude ice sheets in the Northern Hemisphere.