多晶面银纳米线拉伸形变的分子动力学模拟

本文以低能量的四棱台结构为基本单元,构建了[100]晶向的多晶面单晶Ag纳米线.利用分子动力学方法模拟其在拉伸载荷下的形变行为,考察了纳米线的单元结构、体系温度、拉伸速率等因素对该纳米线机械强度和断裂模式的影响.结果表明:当四棱台结构单元的长边与短边比值小于1.4时{111}表面的强化作用占主导地位,而当比值大于1.4时多晶面的引入对纳米线起到弱化作用.在断裂模式上,多晶面纳米线在超低温和低应变速率下易于表现脆性断裂,而在室温和高应变速率易于表现韧性断裂.后者塑性形变的机理受位错成核、增殖和位错消失的共同作用,而前者的形变机理与位错活动无关,超低温使材料脆性增加,结构单元之间交界处产生裂隙,裂隙的形成和扩张导致了纳米线的迅速断裂.     

钨合金高应变率导致的塑性降低及微观机理

对粉未冶金的９３ＷＮｉＦｅ进行了应变率为１０－４～１０３ｓ－１的动态拉伸实验．结果表明，具有两相组织的钨合金具有明显的高应变率导致塑性降低现象，其微观机制是随着应变率的增加，体心立方结构的钨颗粒变形逐渐被抑制，甚至不变形；面心立方结构的基体变形变化不大．断裂模式则由钨颗粒与粘接相基体界面脱开的韧性断裂向钨颗粒解理的脆性断裂转变     

形变过程中TRIP效应的相变热动态研究

采用拉伸与测温试验同时进行的方法,将应力应变曲线与热能曲线相结合,动态研究热轧TRIP钢拉伸过程中的相变热.研究表明:热轧TRIP钢在拉伸过程中材料增加的热能由部分转变的塑性功和马氏体相变热组成,因此,拉伸过程中实际测得的试样热能高于由塑性功转变的热能.利用平均综合热能损失系数对低速拉伸的TRIP钢的热能进行补充,通过计算与推导,证实了试样在刚进入塑性变形时,一定数量的较不稳定残余奥氏体首先集中发生马氏体相变,随着应变的进一步加大,剩余的较稳定的残余奥氏体根据其稳定情况发生马氏体相变的数量逐渐减少,在试样均匀延伸结束前绝大部分残余奥氏体已转变为马氏体.结合相变热变化可动态描述热轧TRIP钢形变过程中马氏体相变的情况.     

纳米丝应变率和尺寸效应的数值模拟

在绝对零度下,利用基于分析型嵌入原子势的分子动力学模拟了体心立方(BCC)结构的纳米丝在不同应变率、和不同截面尺寸下的的拉伸变形过程,结果表明:在拉伸过程中,纳米丝表面出现了滑移带,并沿010方向发生脆性断裂;不同应变率只影响试样的断裂强度,应变率越大,断裂强度越高;而截面尺寸越大,屈服强度降低,断裂强度和弹性模量增大.     

[110], [112], [111]晶向钨纳米线拉伸微结构演变

采用嵌入原子势,使用分子动力学方法,模拟研究了[110]、[112]和[111]三个晶向钨纳米线的拉伸弛豫过程的微观破坏机理.并引入共近邻分析方法、配位数及中心对称参数法来分析它的结构和形状的演化过程.结果表明:不同晶向的纳米线拉伸时具有不同的力学性能,[111]晶向具有最大的弹性模量、屈服应变、屈服强度与断裂应变,其次是[110]晶向,最后是[112]晶向.晶向对弹性模量的影响较小,但对屈服应变、屈服强度、断裂应变影响较大.模拟结果还表明:这三个晶向均具有弹性、损伤、屈服及颈缩断裂四个阶段,且发现[112]晶向具有强化阶段,即应力随应变的增加而增加,重新恢复承载能力,但其断裂应变最小.并给出了这三种不同晶向拉伸断裂的机理.     

低碳钢过冷奥氏体形变过程组织演变机制

低碳钢过冷奥氏体形变过程将发生形变强化相变及铁素体的动态再结晶,导致晶粒超细化.与未形变的过冷奥氏体等温转变相比,形变极大地促进了奥氏体向铁素体的转变,使铁素体形核率急剧升高,铁素体晶粒尺寸显著降低.形变强化相变是一以形核为主的过程.在形变后期,当形变强化相变铁素体转变基本完成后,将发生铁素体的动态回复和动态再结晶.比较不同应变速率对组织演变影响的结果表明,应变速率较低条件下,易形成铁素体与第2组织层状分布的条带特征;应变速率较高时,组织的条带特征不显著.     

温度应力对低碳微合金钢连续冷却过程中相变塑性的影响

通过热模拟单轴载荷拉伸/压缩试验,研究了连续冷却过程中温度应力对低碳微合金钢700L相变塑性和相变动力学的影响。结果表明,在1/2奥氏体屈服强度的应力范围内,700L钢的相变塑性应变与温度应力呈线性关系,对应相变塑性参数k为1.357×10~(-4);整体而言,压应力对700L钢相变塑性的作用效果强于拉应力。连续冷却过程中,外加载荷明显降低了700L钢奥氏体向铁素体转变开始温度,延缓了铁素体相变进程,缩短了相变完成所需时间,并且拉应力作用对700L钢铁素体转变动力学的影响效果更显著。     

铜纳米线拉伸断裂过程的原子尺度分子动力学模拟

基于经典力学势函数的分子动力学模拟方法研究铜纳米线的拉伸断裂过程,并分析断裂前应力、应变和位错行为的关系及断裂后的形貌演化.结果表明:纳米线两端的锥形结构可阻塞位错运动,从而提高其断裂强度;断裂后断口处尖锐的尖端结构形貌会发生自发的回缩和钝化,该过程是尖端上储存的弹性能和的高能结构(如孤立原子、孪晶界和表面弯折等)的自我修复,最终在表面上形成许多能量较低的(111)小平面所致;其物理机理是在温度激活下的能量最小化过程.     

热处理模拟参数的实验分离

提出了一种系统获取热处理模拟参数的实验方法。该方法基于热处理过程的应变分解原理,通过试样均匀热影响区的变形分析,把热循环过程过程分为不发生相变、无应力相变、有应力相变3种情况,逐步分离得到了弹性应变、热应变、经典塑性应变、相变应变和相变塑性应变,用于确定热膨胀系数、塑性参数、相变膨胀系数、相变动力学参数及相变塑性参数。给出了某中碳低合金钢热处理参数的实验分离方案。采用13组等温拉伸实验确定了3种组织的塑性参数;采用无应力热循环实验确定了相变动力学参数、相变膨胀系数及3种组织的热膨胀系数;采用5组不同载荷水平的相变确定了相变塑性系数,依次得到了热处理模拟所需的参数。该研究有助于热处理数值模拟技术的进一步推广应用。     

应用密度泛函理论研究(MgO)_nCu团簇的结构和电子性质

采用密度泛函理论中的广义梯度近似(GGA)对(MgO)nCu(n=2～8)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算.结果表明:(MgO)nCu的最低能量结构是在(MgO)n的最低能量结构或者亚稳态结构的基础上吸附一个Cu原子生长而成,且Cu原子的吸附以桥位为主.布局数分析表明Cu原子的吸附对近邻原子的电荷影响比较大,Cu原子得失电子的方向可以改变.Cu原子的吸附增强了(MgO)n的化学活性.二阶能量差分,垂直电离势和分裂能表明(MgO)4Cu是最稳定的团簇.     

An Index mechanism for multi-scale view in spatial databases

There are numerous geometric objects stored in the spatial databases. An importance function in a spatial database is that users can browse the geometric objects as a map efficiently. Thus the spatial database should display the geometric objects users concern about swiftly onto the display window. This process includes two operations:retrieve data from database and then draw them onto screen. Accordingly, to improve the efficiency, we should try to reduce time of both retrieving object and displaying them. The former can be achieved with the aid of spatial index such as R-tree, the latter require to simplify the objects. Simplification means that objects are shown with sufficient but not with unnecessary detail which depend on the scale of browse. So the major problem is how to retrieve data at different detail level efficiently. This paper introduces the implementation of a multi-scale index in the spatial database SISP (Spatial Information Shared Platform) which is generalized from R-tree. The difference between the generalization and the R-tree lies on two facets: One is that every node and geometric object in the generalization is assigned with a importance value which denote the importance of them, and every vertex in the objects are assigned with a importance value,too. The importance value can be use to decide which data should be retrieve from disk in a query. The other difference is that geometric objects in the generalization are divided into one or more sub-blocks, and vertexes are total ordered by their importance value. With the help of the generalized R-tree, one can easily retrieve data at different detail levels.Some experiments are performed on real-life data to evaluate the performance of solutions that separately use normal spatial index and multi-scale spatial index. The results show that the solution using multi-scale index in SISP is satisfying.     

Characterization of Ordovician carbonate reservoirs, southeastern Saskatchewan, Canada

The discovery of the prolific Ordovician Red River reservoirs in 1995 in southeastern Saskatchewan was the catalyst for extensive exploration activity which resulted in the discovery of more than 15 new Red River pools. The best yields of Red River production to date have been from dolomite reservoirs. Understanding the processes of dolomitization is, therefore, crucial for the prediction of the connectivity, spatial distribution and heterogeneity of dolomite reservoirs.The Red River reservoirs in the Midale area consist of 3～4 thin dolomitized zones, with a total thickness of about 20 m, which occur at the top of the Yeoman Formation. Two types of replacement dolomite were recognized in the Red River reservoir: dolomitized burrow infills and dolomitized host matrix. The spatial distribution of dolomite suggests that burrowing organisms played an important role in facilitating the fluid flow in the backfilled sediments. This resulted in penecontemporaneous dolomitization of burrow infills by normal seawater. The dolomite in the host matrix is interpreted as having occurred at shallow burial by evaporitic seawater during precipitation of Lake Almar anhydrite that immediately overlies the Yeoman Formation. However, the low δ18O values of dolomited burrow infills (-5.9‰～ -7.8‰, PDB) and matrix dolomites (-6.6‰～ -8.1‰, avg. -7.4‰ PDB) compared to the estimated values for the late Ordovician marine dolomite could be attributed to modification and alteration of dolomite at higher temperatures during deeper burial, which could also be responsible for its 87Sr/86Sr ratios (0.7084～0.7088) that are higher than suggested for the late Ordovician seawaters (0.7078～0.7080). The trace amounts of saddle dolomite cement in the Red River carbonates are probably related to "cannibalization" of earlier replacement dolomite during the chemical compaction.     

A computer generator for randomly layered structures

AcomputergeneratorforrandomlylayeredstructuresYUJia shun1,2,HEZhen hua2(1.TheInstituteofGeologicalandNuclearSciences,NewZealand;2.StateKeyLaboratoryofOilandGasReservoirGeologyandExploitation,ChengduUniversityofTechnology,China)Abstract:Analgorithmisintrod…     

Perspherical Approaches for Electrons in Atoms and Charged Excitons in Quantum Wells

Instead of following Fock’s expansion,we solve the Schrodinger equation for some quantum mechanical manybody systems such as electrons in atoms and charged excitons in quantum wells in a similar way in hyperspherical coordinates by expanding the wave functions into orthonormal complete basis sets of the hyperspherical hannonics(HHs)of hyperangles and generalized Laguerre polynomials(GLPs)of the hyperradius.This leads the equation to     

Advances in broadband wireless communications under high-mobility scenarios

Future mobile communication systems aim at providing very high data transmission rates, even in high-mobility scenarios such as high-speed wheel-track trains, maglev trains, highway vehicles, airplanes, guided missiles or spacecraft. A particularly important commercial application is the strong and increasing worldwide demand for high- speed broadband wireless communications （up to 574.8 km/ h test speeds or 380 km/h commercial speeds） in railways, providing data, voice and video services for applications such as onboard entertainment services to passengers, train control, train dispatch, train sensor status handling and sur- veillance. In such high-mobility scenarios, there are a number of communication challenges, including fast hand- over, location updating, high-speed channel modeling, estimation and equalization, anti-Doppler spreading tech- niques, fast power control, and dedicated network architec- ture. Because signal transmission in very high-speed scenarios will inevitably experience serious deterioration, it is imperative to develop key broadband mobile communi- cation techniques for such high-speed vehicles.     

Wuhan University Journal of Natural Sciences TOTAL CONTENTS

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Scale-based spatial data model for GIS

Being the primary media of geographical information and the elementary objects manipulated, almost all of maps adopt the layer-based model to represent geographic information in the existent GIS. However, it is difficult to extend the map represented in layer-based model. Furthermore, in Web-Based GIS, It is slow to transmit the spatial data for map viewing. In this paper, for solving the questions above, we have proposed a new method for representing the spatial data. That is scale-based model. In this model we represent maps in three levels: scale-view, block, and spatial object, and organize the maps in a set of map layers, named Scale-View, which associates some given scales.Lastly, a prototype Web-Based GIS using the proposed spatial data representation is described briefly.     

海南岛地体及其毗邻陆缘晚中生代—新生代古地磁研究和构造演化

本文叙述了对海南岛及其毗邻大陆边缘白垩纪到第四纪地层岩石进行古地磁研究的全部工作过程。通过分析岩石中剩余磁矢量的磁偏角及磁倾角的变化,提出海南岛白垩纪以来经历的构造演化模式如下:早期伴随顺时针旋转而向南迁移,后期伴随逆时针转动并向北运移。联系该地区及邻区的地质、地球物理资料,对海南岛上述的构造地体运动提出以下认识:北部湾内早期有一拉张作用,主要是该作用使湾内地壳显著伸长减薄,形成北部湾盆地。从而导致了海南岛的早期构造运动,而海南岛后期的构造运动则主要是受南海海底扩张的影响。海南地体运动规律的阐明对于了解北部湾油气盆地的形成演化有重要的理论和实际意义。     

Exciton Seebeck in Molecular Systems

Various applications relevant to the exciton dynamics,such as the organic solar cell,the large-area organic light-emitting diodes and the thermoelectricity,are operating under temperature gradient.The potential abnormal behavior of the exicton dynamics driven by the temperature difference may affect the efficiency and performance of the corresponding devices.In the above situations,the exciton dynamics under temperature difference is mixed with     

Achieving Unusual States of Matter Under High Pressure

The elongation method,originally proposed by Imamura was further developed for many years in our group.As a method towards O(N)with high efficiency and high accuracy for any dimensional systems.This treatment designed for one-dimensional(ID)polymers is now available for three-dimensional(3D)systems,but geometry optimization is now possible only for 1D-systems.As an approach toward post-Hartree-Fock,it was also extended to