纳米磨削过程中分子动力学计算机仿真实验

采用分子动力学方法,建立磨粒和工件的原子模型,从分子和原子空间角度观察微量磨削过程的磨削能量消耗、应力状态、磨削力和磨削温度等,并解释了微观材料去除和表面形成机理。研究表明：晶格重构原子与一部分非昌层原子堆积在磨粒的前上方。由于磨粒不断前移最终形成磨屑而实现材料去除;由于磨粒不断前移,处在磨粒前下方面的非晶层原子在压应力的作用下与已加工表面层断裂的原子键结合重构形成已加工表面变质层;变质层由内外两     

Ti—B—N纳米复合薄膜的制备及结构和力学性能

利用反应磁控溅射方法在(100)单晶硅和高速钢(W18Cr4V)基片上制备出不同B含量的Ti--B--N纳米复合薄膜.使用X射线衍射(XRD)和高分辨透射电镜(HRTEM)研究了Ti--B--N纳米复合薄膜的组织结构,并用纳米压痕仪测试了它们的纳米硬度和弹性模量.结果表明:通过改变TiB2靶功率和Ti靶功率的方法可制备出非晶--纳米晶复合结构的Ti--B--N薄膜;Ti--B--N薄膜中主要含有TiN纳米晶,随着B含量的增加,形成的TiN纳米晶尺寸变小,非晶成分增加;当B含量很高时会出现很小的TiB2纳米晶,此时薄膜性能不好;当TiN晶粒尺寸为5 nm左右时,Ti--B--N薄膜力学性能最优,纳米硬度和弹性模量分别达到32.7 GPa和350.3 GPa.     

CuZr非晶的微结构和力学性能研究

为了研究非晶态金属内部结构与其力学性能的关系,本文采用磁控溅射法制备了2种不同原子组成的CuZr非晶薄膜(Cu55Zr45和Cu65Zr35),并对其进行退火。采用X射线衍射仪、扫描电子显微镜和透射电子显微镜对退火前后非晶薄膜的结构进行表征,采用纳米压痕仪对非晶薄膜的力学性能进行测试,研究了非晶薄膜中自由体积含量和原子组成对其硬度、应变速率敏感性指数和剪切带变形形貌的影响。结果表明:在低于玻璃化温度Tg(约700K)时,退火会导致非晶薄膜的短程有序性增加,不同原子构成的非晶自由体积含量也明显不同,这2种不同的结构变化对非晶薄膜的力学性能具有不同的影响;非晶的应变速率敏感性取决于自由体积含量的多少,非晶在压痕变形过程中产生的剪切带数量则由短程有序的原子结构和自由体积共同决定;此外,在压痕下方会伴随有非晶晶化现象的发生。     

钛硅纳米复合氧化物结构特征及形成机理

在HRTEM、XPS、XRD和EDS表征溶胶凝胶法制备不同钛硅纳米复合氧化物粉体微结构基础上,对其整体结构和形成机理进行了深入研究和归纳.研究发现,钛硅纳米复合氧化物具有以下结构特征:随SiO2含量增大,纳米晶TiO2晶格缺陷增多,晶粒增长和相变被抑制,SiO2在较高温度仍以无定形存在; 复合物表面为双层结构,第一层为富氧层,第二层为富硅缺氧层(TiOx,SiOy和Ti-O-Si).热处理过程中,Si原子和Ti原子的反向扩散和再分配导致钛硅纳米复合氧化物粉体结构呈非平衡紊乱状态并向平衡状态过渡,最终导致其具有以上结构特征.SiO2抑制纳米晶TiO2晶粒增长和相变机理为连锁抑制机理:Si原子进入TiO2晶格导致锐钛相TiO2晶胞体积缩小, 这抑制了TiO2晶粒增长;TiO2晶粒增长被抑制又导致向金红石的相变温度提高.     

原子尺寸差效应对Au的势能曲面及玻璃形成能力的影响

运用分子动力学模拟方法,采用镶嵌原子势,研究了金属Au和AuAu′（Au为正常尺寸的金原子,Au′为半径尺寸变大10%的金原子,两者的原子比例为3：1）在发生玻璃转变过程中的势能曲面,探讨了原子尺寸差效应对势能曲面的影响.我们发现增加原子尺寸差会导致Au的势能曲面发生显著的变化：它使高-低温的内在势能差变大;导致每个温度下内在能量分布变宽,势能曲面变得粗糙;使得体系的海森矩阵特征值分布曲线的峰值变矮,势能曲面上的结构重排方向更少,重排几率更小;导致过冷液态区的流变激活能随温度降低增加更快.以上原子尺寸差效应导致的势能曲面的所有的变化,都有利于提高非晶的形成能力.     

β-SiC陶瓷材料增韧机制的分子动力学模拟

采用分子动力学模拟了纳晶β-SiC材料在不同晶粒尺寸和应变率下的力学行为以及β-SiC纳米多层复合结构的增韧特性.模拟中分别采用Nosé-Hoover方法和Berendsen方法控制温度和压力,采用Tersoff多体原子势函数描述β-SiC中碳、硅原子间的相互作用.结果表明:在低应变率条件下,小晶粒的纳晶β-SiC的主要破坏方式为晶粒破裂成非晶团簇,非晶团簇和晶界的相互作用提高了纳晶的延展性;而大晶粒的纳晶β-SiC以晶界断裂为主,表现为脆性破坏.在高应变率条件下,不同晶粒尺寸的纳晶β-SiC均能表现出延展性.对于非晶夹层复合结构,厚度较小的纳米非晶层能有效地提高复合结构的屈服应变,并出现类似于塑性流动的性质,有利于增强材料的韧性.     

薄膜生长初期能量参数影响研究

用Monte Carlo模型模拟了亚单层薄膜在四方形基底上的生长过程.研究了在薄膜生长初期岛的形貌与周围原子作用之间的关系,及扩散原子周围不同位置处原子的势能参数对薄膜生长的影响.计算结果表明,扩散过程中,吸附原子受最近邻位置处原子作用的势能变化影响较大,而受次近邻位置处原子作用的势能变化影响较小;降低扩散原子最近邻位置处的能量参数,相当于升高了基底的温度.     

退火对AlCN非晶薄膜结构及力学性能的影响

利用磁控溅射方法在单晶硅基片上制备出不同Al含量AlCN非晶薄膜,随后分别在700℃和1000℃进行真空退火热处理.使用X射线衍射仪和高分辨透射电镜研究了沉积态和退火态薄膜的组织和微观结构,用纳米压痕仪测试硬度和弹性模量.结果表明,退火态薄膜组织和微观结构强烈依赖于薄膜的Al含量.经1000℃退火后,低Al含量AlCN薄膜没有出现结晶现象,但形成了分层;高Al含量AlCN薄膜中,退火促使AlN纳米晶的生成,使薄膜形成了非晶包裹纳米晶的复合结构,随着距表面深度的增加,形成的纳米晶密度和尺寸均有减小的趋势.随着退火温度的升高,AlCN薄膜的硬度和弹性模量均降低;而对于高Al含量AlCN薄膜,由于形成了纳米复合结构,硬度和弹性模量下降幅度减少.     

E_u~+注入单晶硅经快速热退火后的喇曼光谱研究

喇曼光谱及扫描镜徽区形貌象说明,E_u~+注入(注入能量350Kev,注入剂量2×10~(15) cm~(-2) )n 型单晶硅后,在表面可形成一连续非晶层.经过895℃快速热退火(RTA)可以消除注入损伤,Si 损伤区恢复完整;当快速退火温度为1285℃时,在硅表面存在 E_u 的表面偏析及表面增强喇曼散射(SERS)现象,我们对增强机理进行了讨论.     

基于多尺度方法的单晶硅纳米切削

通过在关键区域采用分子动力学(原子)描述、在远场弹性变形区域采用有限元(连续介质力学)描述建立了单晶硅纳米切削的多尺度模型。在边界区域,分子动力学和有限元互为彼此提供边界条件从而实现分子动力学区域和有限元区域的耦合。利用多尺度模型研究了单晶硅的纳米切削过程,结果表明纳米切削中工件以推挤的方式在刀具前方形成切屑。纳米切削中工件的原子键长分布、不同配位数的原子数变化和工件MD区域的原子构型的研究表明,纳米切削中发生了4配位的金刚石立方α-Si向6配位的β-Si结构的转变,即相变是纳米切削中硅的主要变形机制。该研究实现了单晶硅纳米切削的多尺度建模,为进一步探索纳米切削的微观机理提供了一种有效手段。     

Markedness and its Interpretation in Language Use

Language markedness is a common phenomenon in languages, and is reflected from hearing, vision and sense, i.e. the variation in the three aspects such as phonology, morphology and semantics. This paper focuses on the interpretation of markedness in language use following the three perspectives, i.e. pragmatic interpretation, psychological interpretation and cognitive interpretation, with an aim to define the function of markedness.     

Features of Women's language

Language is a means of verbal communication. People use language to communicate with each other. In the society, no two speakers are exactly alike in the way of speaking. Some differences are due to age, gender, statue and personality. Above all, gender is one of the obvious reasons. The writer of this paper tries to describe the features of women＇s language from these perspectives： pronunciation, intonation, diction, subjects, grammar and discourse. From the discussion of the features of women＇s language, more attention should be paid to language use in social context. What＇s more, the linguistic phenomena in a speaking community can be understood more thoroughly.     

低渗透非均质砂岩油藏启动压力梯度研究

理论推导与室内实验相结合,建立了低渗透非均质砂岩油藏启动压力梯度确定方法。首先借助油藏流场与电场相似的原理,推导了非均质砂岩油藏启动压力梯度计算公式。其次基于稳定流实验方法,建立了非均质砂岩油藏启动压力梯度测试方法。结果表明:低渗透非均质砂岩油藏的启动压力梯度确定遵循两个等效原则。平面非均质油藏的启动压力梯度等于各级渗透率段的启动压力梯度关于长度的加权平均;纵向非均质油藏的启动压力梯度等于各渗透率层的启动压力梯度关于渗透率与渗流面积乘积的加权平均。研究成果可用于有效指导低渗透非均质砂岩油藏的合理井距确定,促进该类油藏的高效开发。     

On Tragic Consciousness In The Works By Ernest Hemingway

As an American modern novelist who were famous in the literary world, Hemingway was not a person who always followed the trend but a sharp observer. At the same time, he was a tragedy maestro, he paid great attention on existence, fate and end-result. The dramatis personae's tragedy of his works was an extreme limit by all means tragedy on the meaning of fearless challenge that failed. The beauty of tragedy was not produced on the destruction of life, but now this kind of value was in the impact activity. They performed for the reader about the tragedy on challenging for the limit and the death.     

Achieving Unusual States of Matter Under High Pressure

正The periodicity of the elements and the non-reactivity of the inner-shell electrons are two related principles of chemistry,rooted in the atomic shell structure.Within compounds,Group I elements,for example,invariably assume the+1 oxidation state,and their chemical properties differ completely from those of the p-block elements.These general rules govern our understanding of chemical structures and reactions.Using first principles calcula-     

Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations

We have developed an adiabatic connection to formulate the ground-state exchange-correlation energy in terms of pairing matrix linear fluctuations.This formulation of the exchange-correlation energy opens a new channel for density functional approximations based on the many-body perturbation theory.We illustrate the potential of such approaches with an approximation based on the particle-particle Random Phase Approximation(pp-RPA).This re-     

Density Functional Theory for the Response of Periodic Systems to Electric Fields Based on the Vector Potential Approach

正The electronic and nuclear(structural/vibrational)response of 1D-3D nanoscale systems to electric fields gives rise to a host of optical,mechanical,spectral,etc.properties that are of high theoretical and applied interest.Due to the computational difficulty of treating such large systems it is convenient to model them as infinite and periodic(at least,in first approximation).The fundamental theoretical/computational problem in doing so is that     

On the Thermodynamic Limit for Responses to Static Electromagnetic Fields

For molecular systems,the quantum-mechanical treatment of their responses to static electromagnetic fields usually employs a scalar-potential treatment of the electric field and a vector-potential treatment of the magnetic field.Although the potential for each field separately is associated with the choice of an(unphysical)origin,the precise choice of the origin for the electrostatic field has little consequences for the results.This is different for the     

An affordable accurate evaluation of the binding conformations predicted by molecular docking studies in bio-system

Franck-Condon factors bridge the gap between theoretical modeling and experimental observations for molecular electronic spectroscopy and electron transfer.Under the displaced harmonic oscillator approximation,multidimensional Franck-Condon factors are decomposed into a product of many one-dimensional(1D)Franck-Condon(FC)factors,and each 1D-FC factor is associated with one Huang-Rhys factor that determines the leading contribution of     

Call for Papers

<正>"The Journal of Shanghai Normal University:Mathematics"is published by Shanghai Normal University as regular issues of The Journal of Shanghai Normal University each year from 2014 in English.The editors-in-chief of the issues are professors Yuhao Cong and Maoan Han.The Journal of Shanghai Normal University was started in 1958 with