纳米粒子与单晶硅表面碰撞的反弹机理研究

应用分子动力学方法模拟了纳米粒子与单晶硅(001)表面碰撞、反弹飞离的现象，分析了粒子的反弹行为、基体弹性形变和塑性形变的原子构型特征，以及碰撞过程的能量转化.碰撞后单晶硅表面形成半球形的小坑，小坑周围的基体原子呈非晶态.碰撞过程中与颗粒相邻的基体原子立即非晶化，在非晶层外面基体以可恢复的(111)［110］滑移结构存储弹性形变能.在射入过程，基体发生压缩弹性形变；颗粒反弹时基体势能振荡下降,交替形成压缩形变构型和拉伸形变构型.射入过程中存贮的压缩弹性形变能的释放为颗粒提供了反弹、飞离的能量. 关键词： 碰撞 纳米粒子 单晶硅表面 分子动力学模拟     

中红外仿生复合微纳结构减反射表面研究

利用原子层沉积技术共形生长的特点,同时利用自组装掩模刻蚀技术,在单晶硅基底上制备了具有低深宽比和满占空比特点的Al₂O₃-Si复合微纳结构表面。光谱反射率测试结果表明,在底端满占空比、微结构深宽比接近1:1的情况下,入射角在8°时复合微纳结构表面在3～5μm谱段的平均反射率小于3.5%。纳米压痕测试结果表明,Al₂O₃-Si复合微纳结构表面的弹性恢复率较单一硅基底结构增加10.14%,证明沉积氧化铝薄膜具有提升抗反射微纳结构力学性能的作用。     

纳构件加工后的力学特性

"采用分子动力学模拟的方法,运用镶嵌原子模型,研究了经过刻划后的单晶铜纳构件在不同拉伸速度条件下的力学行为. 通过原子位图、缺陷原子透视图、径向分布函数及应力-应变关系研究加工后纳构件在拉伸负载作用下的变化特性,并与理想单晶铜纳构件进行对比分析．模拟结果表明,加工后的纳构件的屈服强度较理想纳构件的屈服强度有明显下降,屈服强度随着刻槽深度的增加而下降,而且屈服强度对刻槽方向和拉伸速度敏感;纳结构在拉伸负载作用下,其应力应变关系出现了双峰形式,即工作硬化现象,二次屈服后表现为Z字形逐波下降形式．刻划深度、刻划     

纳米晶粒生长的动力学蒙特卡罗模型

给出应用于纳米晶粒生长的动力学蒙特卡罗模型,并对模拟方法做了细致的讨论.作为一个应用实例,对薄膜生长做了分类模拟研究.结果显示,改变三维Ehrlich-Schwoebel势垒将导致薄膜生长过程中多层原子岛的结构相变.     

气体压强及表面等离激元影响表面波等离子体电离发展过程的粒子模拟

基于表面等离激元 (SPP) 的表面波等离子体 (SWP) 源, 具有高密度、低温度及高产率等优异性能, 其应用在电子器件微纳加工、材料改性等领域. 但由于SPP激励SWP放电的电离过程难于用理论分析和实验测量描述, 因而SWP源均匀稳定产生的电离发展过程一直未研究清晰. 本文以SWP放电的数值模拟为研究手段, 采用等离子体与电磁波相互作用的粒子模拟 (PIC) 方法, 结合蒙特卡罗碰撞 (MCC) 方法处理碰撞效应的优势, 研究气体压强影响电离过程的电磁能量耦合机理. 模拟结果表明SWP的高效产生是SPP的局域增强电场致使, 气体压强能够改变波模共振转换的出现时刻而影响了SWP的电离发展过程. 本文的研究成果展示了SPP维持SWP放电的电离过程, 可为下一代米级SWP源的参数优化提供设计建议. 关键词： 表面波等离子体 表面等离激元 粒子模拟 电离过程     

沉积温度对钛硅共掺杂类金刚石薄膜生长、结构和力学性能的影响

采用中频磁控溅射Ti80Si20复合靶在单晶硅表面制备了共掺杂的类金刚石薄膜.研究了沉积温度对薄膜生长速率、化学成分、结构、表面性质和力学性能的影响.结果表明:随沉积温度升高,薄膜生长速率降低,薄膜Ti和Si原子浓度增加,C原子浓度降低;在高温下沉积的薄膜具有低sp3C含量、低表面接触角、低内应力和高的硬度与弹性模量.基于亚表层注入生长模型分析了沉积温度对薄膜生长和键合结构的影响,从薄膜生长机制和微观结构解释了表面性质和力学性能的变化.     

微纳复合结构表面稳定润湿状态及转型过程的热力学分析

自然界中的微纳复合结构超疏水表面由于其独特的润湿性质引起了人们的广泛关注, 大量实验研究表明了仿生人工微纳复合结构表面润湿性能的优越性, 然而液滴在微纳复合结构表面的润湿状态和转型过程的理论研究还并不完善. 本文首先用热力学方法分析了液滴在微纳复合结构表面可能存在的所有状态(四种稳定润湿状态和五种亚稳态到稳定态转型中的过渡态), 推导出了相应的能量表达式及表观接触角方程; 基于最小能量原理, 确定液滴在微纳复合结构表面的稳定状态, 较以往模型相比, 能够更好的预测已有的实验结果; 其次研究了微纳结构尺寸对稳定润湿状态和亚稳态到稳定态转型过程的影响; 最后提出了微纳复合结构表面设计原则, 即确定“超疏水稳定区”尺寸范围, 为超疏水表面的制备提供理论依据.     

表面等离激元光热效应研究进展

表面等离激元微纳结构能够将光场束缚在亚波长尺度,实现突破光学衍射极限的光操控,并显著增强光与物质的相互作用.在基于表面等离激元机理的光电器件研究中,微纳结构的自身光吸收通常被认为是损耗,而通过光热效应,光吸收则可有效利用并转换成热能,其中的物理过程研究和应用是当前等离激元学领域的热点方向.本文回顾了近年来表面等离激元微纳结构光热效应的相关工作,聚焦于表面等离激元热效应的物理过程、热产生和热传导调控方式的研究进展.在此基础上,介绍了表面等离激元微纳结构在微纳加工、宽谱光热转换等方面的应用.     

氧化硅团簇切削单晶硅粗糙峰的分子动力学模拟研究

应用分子动力学模拟方法研究了氧化硅团簇在不同的切削 深度下切削单晶硅粗糙峰的过程, 考察了切削过程中粗糙峰和氧化硅团簇形态变化、团簇的受力状况、粗糙峰原子配位数和温度分布等. 模拟结果表明: 切削深度小于0.5 nm时, 被去除的材料以原子或者原子簇形式存在, 并黏附在颗粒表面被带走; 当切削深度增大至1 nm时, 材料的去除率增大, 并形成大的切屑. 在切削过程中, 由于压力和温度的升高, 粗糙峰切削区域的单晶硅转变为类似Si-Ⅱ相和Bct5-Si相的过渡结构, 在切削过程后的卸载阶段, 过渡结构由于压力和温度的下降转变为非晶态结构.     

脉冲激光原位辐照对InAs/GaAs(001)量子点生长的影响

在InAs/GaAs(001)量子点生长过程中, 当InAs沉积量为0.9 ML时, 利用紫外纳秒脉冲激光辐照浸润层表面, 由于高温下In原子的不稳定性, 激光诱导的原子脱附效应被放大, 样品表面出现了原子层移除和纳米孔. 原子力显微镜测试表明纳米孔呈现以[110]方向为长轴(尺寸: 20-50 nm)、[110]方向为短轴(尺寸: 15-40 nm)的表面椭圆开口形状, 孔的深度为0.5-3 nm. 纳米孔的密度与脉冲激光的能量密度正相关. 脉冲激光的辐照对量子点生长产生了显著的影响: 一方面由于纳米孔的表面自由能低, 沉积的InAs优先迁移到孔内, 纳米孔成为量子点优先成核的位置; 另一方面, 孔外的区域因为In原子的脱附, 量子点的成核被抑制. 由于带有纳米孔的浸润层表面具有类似于传统微纳加工技术制备的图形衬底对量子点选择性生长的功能, 该研究为量子点的可控生长提供了一种新的思路.     

相场法研究Fe-Cu-Mn-Al合金富Cu相析出机制

基于Ginzburg-Landau理论采用连续相场法模拟了Fe-15%Cu-3%Mn-x Al(质量分数x=1%, 3%, 5%)合金在873 K等温时效时纳米富Cu析出相沉淀机制及Al含量对富Cu相析出的阻碍效应.通过计算成分场变量和结构序参数,研究了富Cu析出相的形貌、颗粒密度、平均颗粒半径、生长和粗化动力学.研究结果表明:在时效早期阶段,纳米富Cu相通过失稳分解机制析出,由于原子扩散速率存在差异,从而形成以富Cu相为核心的核壳结构.随着时效时间延长,富Cu相析出物结构由体心立方转变为面心立方.其中Al和Mn原子在富Cu核外偏析形成Al/Mn簇,可以将其视为阻碍富Cu析出相形成的缓冲层;在沉淀过程中,随着Al含量的增大, Al/Mn金属间相促进了缓冲层的生长,阻碍富Cu析出相的生长和粗化.     

Charge order–superfluidity transition in a two-dimensional system of hard-core bosons and emerging domain structures

We have used high-performance parallel computations by NVIDIA graphics cards applying the method of nonlinear conjugate gradients and Monte Carlo method to observe directly the developing ground state configuration of a two-dimensional hard-core boson system with decrease in temperature, and its evolution with deviation from a half-filling. This has allowed us to explore unconventional features of a charge order—superfluidity phase transition, specifically, formation of an irregular domain structure, emergence of a filamentary superfluid structure that condenses within of the charge-ordered phase domain antiphase boundaries, and formation and evolution of various topological structures.     

Influence of synthesis conditions on the structural and optical properties of passivated silicon nanoclusters

First-principles molecular dynamics and quantum Monte Carlo techniques are employed to gain insight into the effect of preparation conditions on the structural and optical properties of silicon nanoparticles. Our results demonstrate that (i) kinetically limited nanostructures form different core structures than bulk-derived crystalline clusters, (ii) the type of core structure that forms depends on how the cluster is passivated during synthesis, and (iii) good agreement with measured optical gaps can be obtained for nanoparticles with core structures different from those derived from the bulk.     

小体积比两相分离早期过程的三维格子气模型研究

采用Monte Carlo模拟方法研究了小体积比三维格子气模型中的相分离过程, 比较了sc, fcc, bcc 等3种晶格类型和T/T_c=0.45–0.85等 5个相对温度的系统演化行为, 计算了系统的结构因子函数, 发现结构因子在相分离早期不满足标度关系, 生长指数等于1/6, 小于经典Lifshitz-Slyozov理论的值. 关键词： 格子气模型 相分离过程 Monte Carlo模拟 生长律     

Mechanism of silicon epitaxy on porous silicon layers

The mechanism of silicon epitaxy on porous Si(111) layers is investigated by the Monte Carlo method. The Gilmer model of adatom diffusion extended to the case of arbitrary surface morphology is used. Vacancies and pendants of atoms are allowed in the generalized model, the activation energy of a diffusion hop depends on the state of the neighboring positions in the first and second coordination spheres, and neighbors located outside the growing elementary layer are also taken into account. It is shown that in this model epitaxy occurs by the formation of metastable nucleation centers at the edges of pores, followed by growth of the nucleation centers along the perimeter and the formation of a thin, continuous pendant layer. Three-dimensional images of surface layers at different stages of epitaxy were obtained. The dependence of the kinetics of the epitaxy process on the amount of deposited silicon is determined for different substrate porosities. Pis’ma Zh. éksp. Teor. Fiz. 67, No. 7, 512–517 (10 April 1998)     

Evolution of Coherent Interphase Boundaries during Annealing of Multilayers: A Monte Carlo Study

Some properties of nanoscale multilayers, as for example the giant magnetoresistance, are expected to depend sensitively on the structure of the interphase boundaries. Recent experimental work aimed to elucidate the effect of annealing on the multilayer structure and properties. In the present study, thermally induced changes of coherent phase boundaries in multilayers with largely immiscible components were investigated by means of the Monte Carlo method based on a vacancy migration algorithm. Two limiting cases of the as-deposited state were considered: chemically sharp, ideally planar phase boundaries as well as strongly mixed, diffuse interfaces. Initially, a rapid demixing and sharpening of concentration profiles were observed. The morphological roughness of chemically nearly sharp interfaces was found to increase in the course of annealing at higher temperatures. The analysis of the evolving phase boundary topography suggests that the observed instability of thin layers of a few monolayers thickness is due to the development of a long-wavelength roughness. The Monte Carlo studies are compared with predictions of an analytical theory on surface roughening.     

Characteristics of secondary electron emission from few layer graphene on silicon (111) surface

As a typical two-dimensional (2D) coating material, graphene has been utilized to effectively reduce secondary electron emission from the surface. Nevertheless, the microscopic mechanism and the dominant factor of secondary electron emission suppression remain controversial. Since traditional models rely on the data of experimental bulk properties which are scarcely appropriate to the 2D coating situation, this paper presents the first-principles-based numerical calculations of the electron interaction and emission process for monolayer and multilayer graphene on silicon (111) substrate. By using the anisotropic energy loss for the coating graphene, the electron transport process can be described more realistically. The real physical electron interactions, including the elastic scattering of electron—nucleus, inelastic scattering of the electron—extranuclear electron, and electron—phonon effect, are considered and calculated by using the Monte Carlo method. The energy level transition theory-based first-principles method and the full Penn algorithm are used to calculate the energy loss function during the inelastic scattering. Variations of the energy loss function and interface electron density differences for 1 to 4 layer graphene coating GoSi are calculated, and their inner electron distributions and secondary electron emissions are analyzed. Simulation results demonstrate that the dominant factor of the inhibiting of secondary electron yield (SEY) of GoSi is to induce the deeper electrons in the internal scattering process. In contrast, a low surface potential barrier due to the positive deviation of electron density difference at monolayer GoSi interface in turn weakens the suppression of secondary electron emission of the graphene layer. Only when the graphene layer number is 3, does the contribution of surface work function to the secondary electron emission suppression appear to be slightly positive.     

Field emission properties of silicon field emitter arrays with volcano-shaped gate structure

Field emission properties of silicon field emitter arrays (Si-FEAs) with sputtered gate structures were described and analyzed about two different tip structures surrounded by volcano-shaped gates. The resulted field emission characteristics showed that some of the emitted electrons are diverted to the gate structure because of the asymmetrical geometry of fabricated Si-FEAs with volcano-shaped gate structures. However, although the gate structures of fabricated FEAs had fragile and non-uniform edged shapes as a result of the shadow effect during sputtering and lift-off process in ultrasonic bath, it was possible to obtain stable field emission properties as a result of electrical aging effects on the edge of the non-uniform gate electrode as well as the surface of silicon tip after repeated measurements. From the Fowler–Nordheim (F–N) plots and F–N equations, it was confirmed that the field enhancement factor was abruptly changed through the electrical aging and was more influenced in case of the volcano-shaped lateral tip structure.     

Charged-boson fluid at zero-temperature in the fractional dimensional space

In the fractional dimensional space, the ground state properties of the charged-boson fluid are studied in a theory which goes beyond the random phase approximation by including correlations through a static local-field-factor. The structure factor and static local field-factor are obtained in the self-consistent method. Qualitative agreement with the Monte Carlo results on static screening is achieved by imposing self-consistency on the compressibility of the fluid in addition to self-consistency on the structure factor. Using the structure factors obtained in these methods, several properties of the charged boson system such as the energy spectrum of elementary excitations, the pair-correlation function, the ground state energy, the pressure, the chemical potential and the compressibility are obtained in several dimensions including both integer and fractional values. Results obtained in the later method in two and three dimensional systems are close to the Monte Carlo and hypernetted-chain methods. The Wigner crystallisation in the lower dimensional system is found at higher density of bosons. However, it vanishes in any lower dimensional system whose dimension lies below 2.     

Large energy-loss straggling of swift heavy ions in ultra-thin active silicon layers

Monte Carlo simulations reveal considerable straggling of energy loss by the same ions with the same energy in fully-depleted silicon-on-insulator (FDSOI) devices with ultra-thin sensitive silicon layers down to 2.5 nm. The absolute straggling of deposited energy decreases with decreasing thickness of the active silicon layer. While the relative straggling increases gradually with decreasing thickness of silicon films and exhibits a sharp rise as the thickness of the silicon film descends below a threshold value of 50 nm, with the dispersion of deposited energy ascending above ±10%. Ion species and energy dependence of the energy-loss straggling are also investigated. For a given beam, the dispersion of deposited energy results in large uncertainty on the actual linear energy transfer (LET) of incident ions, and thus single event effect (SEE) responses, which pose great challenges for traditional error rate prediction methods.