沉积粒子能量对薄膜早期生长过程的影响

利用Monte Carlo(MC)模型研究了能量粒子对薄膜生长的初始阶段岛膜的形貌和岛的尺寸的影响,沉积粒子的能量范围为:0—0.7eV.在模型中考虑了原子沉积、吸附原子扩散和蒸发等过程,并详细考虑了临近和次临近原子的影响.结果表明,在所采用的参量范围内不同的基底温度情况下,能量粒子的影响有很大的区别.低基底温度情况下,沉积粒子强烈地影响着薄膜的生长过程中,岛膜的形貌、数量和尺寸随能量粒子的能量增加而有很大的变化.分析表明,这些变化都是由于能量粒子的介入使得表面吸附粒子的扩散能力增强所致 关键词： 薄膜生长 Monte Carlo方法 扩散     

薄膜生长的理论模型与Monte Carlo模拟

用Monte Carlo方法模拟了薄膜的二维生长.引入Morse作用势描述粒子间的相互作用情况,研究了相互作用范围α对薄膜生长初期形貌的影响.薄膜的生长经历了由临界核的形成、团的长大、形成迷津结构到连续成膜4个阶段.模拟结果表明,随着沉积粒子数的增加,成团粒子所占百分比下降.这与实际情况相符. 关键词： 薄膜生长 Monte Carlo方法 Morse势     

载能原子沉积Au/Au(100)外延薄膜生长的计算机模拟

在分子动力学研究的基础上建立了载能原子的沉积动力学物理模型,并根据在局域环境下的表面原子扩散模型,通过运动学Monte Carlo方法研究了载能粒子沉积Au/Au(100)薄膜的初期生长过程,探讨了载能粒子沉积对薄膜生长的影响及其随基体温度的变化.通过计算机模拟发现：载能粒子沉积的Au/Au(100)薄膜生长仍然呈现层状生长-三维岛状生长-准二维层状.在薄膜生长初期,载能粒子的作用是促进表面原子的成核,增加基体表面的缺陷;在薄膜的生长阶段,载能粒子通过抑制三维岛的生长速率起着平滑薄膜表面形貌的作用.载能粒 关键词：     

邻晶面外延生长机制的动力学Monte Carlo模拟

用动力学Monte Carlo模拟方法研究了GaAs(001)邻晶面的外延生长机制.Ehrlich-Schwoebel势垒对邻晶面外延机制有重要的影响.模拟结果显示，低温下Ehrlich-Schwoebel势垒几乎能完全阻止原子向下一台阶面的迁移，高温下原子已能有效地克服势垒的影响并向下一台阶面迁移.在外延生长初期，原子几乎在台阶面上均匀分布.当表面覆盖度达到一定数量后，台阶成核开始.而由于Ehrlich-Schwoebel势垒的存在，在台阶的上侧台阶面上开始有原子的积累，而如果没有Ehrlich-Schwoebel势垒，台阶上侧台阶面上的原子也能被有效地耗尽.Ehrlich-Schwoebel势垒对邻晶面上的外延生长模式有显著的影响，将明显提高达到台阶生长模式的温度. 关键词： 外延生长模式 动力学Monte Carlo Ehrlich-Schwoebel势垒     

高温下金属薄膜生长初期的模拟研究

采用实际的生长模型和物理参量,用Monte Carlo方法对高温下金属薄膜的生长过程进行了模拟研究.综合考虑了原子沉积、扩散、成核、生长和扩散原子的再蒸发、原子沿岛周界扩散和岛的合并等众多过程后,模拟得到与实验结果相当一致的薄膜生长形貌及其相应的定量结果.通过动态统计薄膜生长过程中的岛数目及薄膜生长率,得到实验中不易直接获得的高温下薄膜生长的许多细节,如岛数目和薄膜生长率随表面温度、覆盖度变化的详细情况等 关键词： 薄膜 Monte Carlo模拟 成核 岛密度 薄膜生长率     

非均匀基底上三维薄膜生长的模拟研究

考虑原子在基底表面的扩散、沿岛周界的扩散和不同层间的扩散以及非均匀基底上表面吸附能分布的各向异性，建立起非均匀基底表面上原子扩散和三维薄膜生长的动力学蒙特卡罗模型.模拟得到在不同生长条件下出现的层状生长、岛状生长和混合生长三种生长模式和相应的多层薄膜生长形貌图.通过统计三维薄膜中原子在各层的分布，计算薄膜的表面粗糙度，得到薄膜生长模式与生长条件之间的关系. 关键词： 薄膜生长 非均匀基底 动力学蒙特卡罗模拟     

扩散理论对RLA模型中交换作用的研究

以扩散理论为基础,建立以“基本微观过程” 为核心的新模型,引入交换比的概念,对存在表面活化剂时薄膜生长的微观过程进行Kinetic Monte Carlo模拟.模拟发现,活化层原子和沉积原子都会发生跨层间的扩散,跨层扩散主要是单个原子的扩散,层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的“交换作用”只是若干个“基本微观过程”的组合,大多数交换不是位置的“完全交换”,交换比也并非恒为1. 关键词： 扩散理论 薄膜生长 交换作用 RLA     

含杂质无格点基底表面分枝状凝聚体的计算机模拟

根据含杂质熔融玻璃表面金原子凝聚的实验规律，在原子团簇具有随机的线扩散步长和刚性 转动角度的特征条件下，建立了含杂质无格点基底表面的各向异性团簇-团簇凝聚模型，对 团簇的无规扩散、刚性转动以及凝聚全过程进行了计算机模拟，系统地研究了基底表面无规 分布的杂质区域对分枝状凝聚体诸多特性的影响，所得结果与实验事实相符合. 关键词： 薄膜生长 Monte Carlo模拟 分形     

金属纳米锥表面吸附分子分布的数值模拟

在均匀外电场中,将吸附在由过渡金属基底生长的纳米锥颗粒表面的CO分子等效为偶极子,在考虑偶极子与局域电场,偶极子之间色散力及偶极子与锥表面原子之间三种相互作用的情况下,给出各相互作用能的数学模型,并用Monte Carlo方法进行数值模拟,得到纳米锥颗粒表面吸附CO分子的空间分布构型.结果表明,在这些相互作用下,纳米锥表面吸附CO分子产生局部凝聚,且随着纳米锥角的变小,吸附在锥顶部的分子更加密集,导致吸附分子间相互作用更强,为解释纳米结构表面吸附体系的异常红外效应提供依据.     

扩散理论对RLA模型中交换作用的研究

以扩散理论为基础，建立以“基本微观过程” 为核心的新模型，引入交换比的概念，对存在表面活化剂时薄膜生长的微观过程进行Kinetic Monte Carlo模拟.模拟发现，活化层原子和沉积原子都会发生跨层间的扩散，跨层扩散主要是单个原子的扩散，层间扩散的原子数目随着温度的升高或沉积厚度的增加而增多.RLA模型中的“交换作用”只是若干个“基本微观过程”的组合，大多数交换不是位置的“完全交换”，交换比也并非恒为1.     

On the 2D-3D transition in epitaxial thin film growth

The theory is based on the fact that the equilibrium concentration of single atoms adsorbed on the surface of a monolayer island placed on a foreign substrate such that the substrate-deposit interaction is weaker than the deposit-deposit interaction is higher than the equilibrium concentration of atoms adsorbed on the surface of the same island now placed on a substrate of the same material. This higher adatom concentration leads to 2D nucleation on top of the monolayer island. The difference of the above equilibrium adatom concentrations appears as a driving force for the process of transformation of the initial monolayer island into a 3D island by detachment of atoms from the first monolayer island edges and their subsequent attachment to the edges of the second layer nucleus. The kinetics of this process are studied in detail, the following two cases being considered. The first case consists of breaking up and agglomeration of an initially continuous film into 3D crystals upon heating. The second case consists of change of the growth mode from layer to island mode during the vapour deposition when the substrate temperature increases. Expressions for the critical temperatures for these two phenomena to occur are derived. It is shown that they depend strongly on the substrate orientation, the critical temperature being higher for the 〈111〉 orientation in comparison with the 〈110〉 orientation, if substrate and deposit with a fcc lattice are considered. The theoretical results are compared with experimental data for deposition of Au on Mo{110}, Cu on W{110} and W{100} and Fe on Cu{111}.     

Calculation of the temperature-dependent energy characteristics of adsorption systems based on transition metals

Self-consistent calculations of the temperature-dependent absorption energy and electron work function on the surface of absorption systems based on transition metals have been performed via the electron-density functional method. The influence of substrate surface relaxation on the energy characteristics of adsorption systems is investigated. Gradient corrections to kinetic and exchange-correlation energies are estimated to describe a strong inhomogeneity arising in the electron system of the subsurface region. The influence of electron-ion interaction on energy characteristics is calculated with the use of the Ashcroft pseudopotential. The temperature-dependent formation of various adsorption structures from transition metal atoms is discussed.     

Kinetic Monte Carlo simulation of thin film growth

A three-dimensional kinetic Monte Carlo technique has been developed for simulating growth of thin Cu films. The model involves incident atom attachment, diffusion of the atoms on the growing surface, and detachment of the atoms from the growing surface. The related effect by surface atom diffusion was taken into account. A great improvement was made on calculation of the activation energy for atom diffusion based on a reasonable assumtion of interaction potential between atoms. The surface roughness and the relative density of the films were simulated as the functions of growth substrate temperature and film thickness. The results showed that there exists an optimum growth temperatureT _opt at a given deposition rate. When the substrate temperature approaches toT _opt, the growing surface becomes smoothing and the relative density of the films increases. The surface roughness minimizes and the relative density saturates atT _opt. The surface roughness increases with an increment of substrate, temperature when the temperature is higher thanT _opt.T _opt is a function of the deposition rate and the influence of the deposition rate on the surface roughness depends on the substrate temperatures. The simulation results also showed that the relative density decreases with the increasing of the deposition rate and the average thickness of the film.     

Al_(0.17)Ga_(0.83)As/GaAs(001)薄膜退火过程的热力学分析

在As_4束流等效压强为1.2×10~(-3)Pa、退火60 min条件下改变退火温度,对Al_(0.17)Ga_(0.83)As/GaAs薄膜表面平坦化的条件进行了探讨.定量分析了薄膜表面坑、岛与平台的覆盖率和台阶-平台间薄膜粗糙度随退火温度变化的规律,得到最合适的退火温度为545℃(±1℃);根据退火模型发现退火温度的改变会影响参与熟化的原子的数量,熟化原子比θ正比于退火温度,即θ∝Τ.退火温度540℃条件下退火约60 min,薄膜表面达到基本平坦,推测此时0.20θ0.25;退火温度为545℃时,推测退火时间约为55-60 min.本实验得到的结论可以为生长平坦的Al_(0.17)Ga_(0.83)As/GaAs薄膜提供理论与实验指导.     

制备工艺条件对SiO2薄膜非均质特性的影响

薄膜材料的生长过程随镀膜机尺寸的增大而呈现新的规律,为制备膜层均匀性好、材料均质的大尺寸光学元件,分别在不同离子源能量、沉积压强、基板加热温度及基板转速条件下,采用离子辅助电子束蒸发方法制备了不同单层SiO2薄膜样品;利用分光光度计及椭偏仪分别对样品的透过率及椭偏参数进行测量,并对测量结果进行拟合得到不同样品的折射率及非均质特性。实验结果表明,工件架转速是使大尺寸SiO2薄膜材料产生非均质特性的主要影响因素,离子源能量、基板温度、沉积压强通过影响材料生长过程对材料的非均质特性产生调控;对于大尺寸薄膜光学元件,工件架转速存在限制的条件下,优化其他工艺参数可以获得均质SiO2薄膜材料,该结果对于制备具有优良性能的大尺寸薄膜光学元件具有借鉴意义。     

制备工艺条件对SiO2薄膜非均质特性的影响

薄膜材料的生长过程随镀膜机尺寸的增大而呈现新的规律,为制备膜层均匀性好、材料均质的大尺寸光学元件,分别在不同离子源能量、沉积压强、基板加热温度及基板转速条件下,采用离子辅助电子束蒸发方法制备了不同单层SiO2薄膜样品;利用分光光度计及椭偏仪分别对样品的透过率及椭偏参数进行测量,并对测量结果进行拟合得到不同样品的折射率及非均质特性。实验结果表明,工件架转速是使大尺寸SiO2薄膜材料产生非均质特性的主要影响因素,离子源能量、基板温度、沉积压强通过影响材料生长过程对材料的非均质特性产生调控;对于大尺寸薄膜光学元件,工件架转速存在限制的条件下,优化其他工艺参数可以获得均质SiO2薄膜材料,该结果对于制备具有优良性能的大尺寸薄膜光学元件具有借鉴意义。     

MOLECULAR DYNAMICS SIMULATION OF ENERGETIC ATOM DEPOSITIONS OF Au/Au(100) FILM

The energetic atom deposition of thin Au/Au(100) film has been studied by molecular dynamics simulation using the Au-Au interatomic interaction potential with embedded atom method. By investigating the variation of coverage curves and Bragg diffraction intensities during the film growth, the transition of Stranski-Kranstanov growth mode to Frank-van der Merwe growth mode was observed with the increase of the incident energy of deposition atoms. The role of energetic atoms in the film growth is discussed by analyzing the transport properties of deposited atoms and the evolution of incident energy and substrate temperatures.     

Au/Cu(001)异质外延岛演化的分子动力学研究

利用分子动力学弛豫方法模拟了Au/Cu(001)异质外延生长初期Au异质外延岛的形貌演化，分析了Au外延岛演化过程中的局域应力及与基体结合能随表面岛尺寸的变化. 研究结果表明：当异质外延岛小于7×7时，外延岛原子分布呈现赝Cu点阵形貌；当外延岛达到8×8后，外延岛内开始出现失配位错，失配位错数量随外延岛尺寸的增加而增加. 局域压力分析指出，外延岛上原子之间的近邻环境不同导致了所受应力的差异，而外延岛的形变则是由外延岛原子的应力分布所决定. 研究还发现，失配位错的产生导致错位原子与基体原子之间的结合强度减弱，但相对增加了非错位原子与基体原子之间的结合强度. 关键词： 异质外延 表面形貌 局域压力 分子动力学模拟     

The deposition of Fe or Co clusters on Cu substrate by molecular dynamic simulation

A molecular dynamic method is used to simulate the film growth process of Fe or Co clusters depositing on Cu substrate with low energy. The tight-binding (TB-SMA) many-body potential is used to simulate the interaction between atoms. The effects of different incident energies and/or substrate temperatures on the surface roughness, layer coverage function, radial distribution function (RDF), and residual stress are investigated. From the simulation results, as the substrate temperature and/or incident energy is increased, the surface roughness of the grown film could be reduced, and the interface intermixing is increased. Also, as compared to Co–Cu system, Fe–Cu system has better surface roughness, less interface intermixing, and similar radial distribution function as well as average stresses.     

强流脉冲离子束辐照混合双层靶的Monte Carlo模拟

采用Monte Carlo方法模拟强流脉冲离子束与铝基钛膜双层靶的相互作用.强流脉冲离子束与双层靶材相互作用过程中,随着离子的注入,高能离子束引起涂层原子与基体材料原子之间相互渗透和混合,同时离子能量沉积到靶材内一定深度,并呈规律性的空间分布.这种能量分布影响靶内两种材料的熔化或气化过程,并导致界面物质结合强度发生变化.利用建立的束流模型,计算束流在靶材内的能量沉积和分布状况及界面处级联碰撞对双层靶界面混合区的影响,得出强流脉冲离子束混合双层靶时级联碰撞不起主要作用的结论,离子流密度在100A·cm^-2~150A·cm^-2时对离子束混合最为有利.