面心立方晶体外延膜沉积生长中失配位错的结构与形成过程

用分子动力学方法对5%负失配条件下面心立方晶体铝薄膜的原子沉积外延生长进行了三维模拟.铝原子间的相互作用采用嵌入原子法(EAM)多体势计算.模拟结果再现了失配位错的形成现象.分析表明，失配位错在形成之初即呈现为Shockley扩展位错，即由两个伯格斯矢量为〈211〉/6的部分位错和其间的堆垛层错组成，两个部分位错的间距、即层错宽度为1.8 nm,与理论计算结果一致；外延晶体薄膜沉积生长中，位错对会发生滑移，但其间距保持稳定.进一步观察发现，该扩展位错产生于一种类似于“局部熔融-重结晶”的表层局部无序紊乱- 关键词： 失配位错 外延生长 薄膜 分子动力学 铝     

采用纳米晶柱阵列衬底抑制失配位错形成的分子动力学模拟研究

运用分子动力学方法对纳米晶柱阵列衬底上铝簿膜的外延生长进行了模拟研究.所采用的原子间相互作用势为嵌入原子法(EAM)多体势.模拟结果表明：采用纳米晶柱阵列衬底可以在不形成失配位错的条件下释放其上生长的外延薄膜晶体中的失配应变,有效地抑制其中失配位错的形成,获得高质量的外延薄膜晶体;这种纳米晶柱阵列的几何设计应满足两个基本条件：1) 晶柱的横截面尺寸应大于对应温度下的晶柱热失稳临界尺寸,以克服纳米结构的热失稳,模拟显示700K下铝的热失稳临界尺寸为19nm;2) 晶柱的高度与间距之比应大于076,以保证 关键词： 失配位错 分子动力学 纳米晶柱 铝     

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     

异质薄膜外延生长中温度对失配位错出现厚度的影响

采用三维分子动力学模拟方法,使用Ercolessi和Adams建立的嵌入原子法（EAM）多体势函数,模拟了二维晶格失配铝膜晶体中失配位错的形成过程,通过体系结构和能量曲线两种方法研究了温度对位错出现厚度的影响。结果显示：温度对于失配位错的形成有影响。同等条件下,随着温度的增大,失配位错的出现厚度变薄。     

纳米铜薄膜塑性变形中空位型缺陷形核与演化的分子动力学研究

本文采用分子动力学方法模拟了纳米单晶铜薄膜在单向拉伸载荷作用下的塑性变形过程, 重点分析了空位型缺陷的形核过程和演化机理. 在模拟过程中, 采用镶嵌原子势描述原子间的相互作用. 模拟结果表明纳米铜薄膜中塑性变形起源于位错的表面形核, 而空位型缺陷的形核及演化都与晶体内部的位错运动密切相关. 空位型缺陷通常从位错割阶及层错交截处开始形核, 以单空位、层错四面体和不规则空位团等形式存在. 关键词： 纳米薄膜 塑性变形 空位 层错四面体     

晶体相场法模拟异质外延过程中界面形态演化与晶向倾侧

采用晶体相场模型研究了异质外延过程中失配应变与应力弛豫对外延层界面形态演化的影响, 并对由衬底倾角引起的外延层晶向倾侧进行了分析.研究结果表明: 在有一定倾角的衬底晶体上进行外延生长时,若衬底和外延层之间失配度较大 (ε>0.08),外延层中弹性畸变能会以失配位错的形式释放, 最终薄膜以稳定的流动台阶形式生长且外延层的晶向倾角与衬底倾角呈近似线性关系. 而当衬底和外延层之间失配度较小(ε<0.04)不足以形成失配位错时, 外延层中弹性畸变能会以表面能的形式释放,最终使薄膜以岛状形态生长. 在高过冷度条件下,衬底倾角和失配度较大时,衬底和外延层之间会形成由大量位错规则排列而成的小角度晶界从而显著改变外延层的生长位向.     

HgCdTe外延薄膜临界厚度的理论分析

基于在任意坐标系内应力与应变的关系、晶体弹性理论和位错滑移理论，研究了生长方向分别为［111］和［211］晶向，HgCdTe外延薄膜临界厚度与CdZnTe衬底中Zn组分和HgCdTe外延层中Cd组分的关系. 结果表明，HgCdTe外延薄膜临界厚度依赖于CdZnTe衬底中Zn组分和HgCdTe外延层中Cd组分的变化. 对于厚度为10μm，生长方向为［111］晶向的液相外延HgCdTe薄膜，要确保HgCdTe/CdZnTe无界面失配位错的前提条件，是CdZnTe衬底中Zn组分和HgCdTe外延层中Cd组分的波动必须分别在±0.225‰和±5‰范围内；而对于相同厚度，生长方向为［211］晶向的分子束外延HgCdTe薄膜，CdZnTe衬底中Zn组分和HgCdTe外延层中Cd组分的波动范围分别为±0.2‰和±4‰. 关键词： HgCdTe/CdZnTe 临界厚度 位错滑移理论 失配位错     

单晶Cu(001)薄膜塑性变形的分子动力学模拟

使用分子动力学方法,模拟研究了单晶Cu(001)薄膜在双向等轴拉伸应变下的塑性变形行为.当应变超过一定值时,样品通过产生位错、层错及孪晶而发生塑性变形.当应变相对较低时,不全位错首先在薄膜表面形核并在密排面上滑移,留下堆积层错;当应变增加时,位错在表面与内部同时成核生长,层错数量也随之增加.分析了相邻滑移面上的位错之间相互作用形成孪晶的微观过程.材料内部形成大量堆积层错及孪晶后,较大孪晶的密排面上的原子也会发生滑移,形成孪晶内部的层错结构以释放残余应力.     

Be原子在Be基底上的沉积过程研究

利用分子动力学方法模拟了Be原子在Be基底上的沉积过程. 模拟了沉积粒子不同入射动能条件下, 沉积薄膜表面形态的差异. 在一定能量范围内, 增加粒子入射动能可以减小薄膜的表面粗糙度. 但是, 过高的入射动能, 不利于减小薄膜表面粗糙度. 通过沉积薄膜中原子配位数以及单个原子势能沿薄膜厚度的分布, 分析沉积原子入射动能对于薄膜及表面结构的影响. 沉积动能较大时, 薄膜的密度较大; 单个原子势能沿薄膜厚度分布较为连续; 同时薄膜中原子应力沿薄膜厚度分布较为连续. 最后, 分析了沉积粒子能量转化的过程、粒子初始动能对基底表面附近粒子局部动能增加的影响.     

ZrO2／SiO2多层膜中膜厚组合周期数及基底材料对残余应力的影响

ZrO₂／SiO₂多层膜由相同沉积条件下的电子束蒸发方法制备而成， 通过改变多层膜中高(ZrO₂)、低(SiO₂)折射率材料膜厚组合周期数的方法，研究了沉积 在熔石英和BK7玻璃 基底上多层膜中残余应力的变化. 用ZYGO光学干涉仪测量了基底镀膜前后曲率半径的变化， 并确定了薄膜中的残余应力. 结果发现，该多层膜中的残余应力为压应力，随着薄膜中膜厚 组合周期数的增加，压应力值逐渐减小. 而且在相同条件下，石英基底上所沉积多层膜中的 压应力值要小于BK7玻璃基底上所沉积多层膜中的压应力值. 用x射线衍射技术测量分析了膜 厚组合周期数不同的ZrO₂／SiO₂多层膜微结构，发现随着周期数增 加，多层膜的结晶程 度增强. 同时多层膜的微结构应变表现出了与所测应力不一致的变化趋势，这主要是由多层 膜中，膜层界面之间复杂的相互作用引起的. 关键词： 2／SiO₂多层膜')" href="#">ZrO₂／SiO₂多层膜 残余应力 膜厚组合周期数     

Formation of Ge self-assembled quantum dots on a SixGe1−x buffer layer

Ge self-assembled quantum dots (SAQDs) grown on a relaxed Si_0.75Ge_0.25 buffer layer were observed using an atomic force microscopy (AFM) and a transmission electron microscopy (TEM). The effect of buried misfit dislocations on the formation and the distribution of Ge SAQDs was extensively investigated. The Burgers vector determination of each buried dislocation using the g·b = 0 invisibility criterion with plane-view TEM micrographs shows that Ge SAQDs grow at specific positions related to the Burgers vectors of buried dislocations. The measurement of the lateral distance between a SAQD and the corresponding misfit dislocation with plane-view and cross-sectional TEM images reveals that SAQDs form at the intersections of the top surface with the slip planes of misfit dislocations. The stress field on the top surface due to misfit dislocations is computed, and it is found that the strain energy of the misfit dislocations provides the preferential formation sites for Ge SAQDs nucleation.     

外延PbZr0.4Ti0.6O3薄膜厚度对其铁电性能的影响

从Landau-Devonshire唯象理论出发，考虑到晶格失配导致的NFDA3位错应力场与极化场的耦合，研究了在SrTiO₃衬底上外延生长的PbZr_0.4Ti_0.6O₃薄膜厚度对其自发极化强度、电滞回线的影响. 结果表明，产生刃位错的PbZr_0.4Ti_0.6O₃薄膜临界厚度为～1.27nm，当薄膜厚度大于临界厚度时，在所形成的位错附近，极化强度出现急剧变化，形成自发极化强度明显减弱的“死层”；随着薄膜厚度的减小，位错间距增大，“死层”厚度与薄膜总厚度之比增加. 由薄膜电滞回线的变化情况可知，其剩余极化强度随着薄膜厚度的减小而逐渐减小. 关键词： 铁电薄膜 自发极化强度 电滞回线 位错     

Enhanced strain relaxation induced by epitaxial layer growth mode of MgO thin films

Growth of MgO films on silicon substrate was conducted by KrF excimer pulsed-laser ablation system. Two kinds of growth mode were revealed in situ by reflection high energy electron diffraction. It was found that the layer growth mode of MgO thin films could remarkably reduce the misfit strain originated from the different lattice constant and thermal expansion coefficiency between MgO films and Si. An enhanced strain relaxation was discovered for MgO films, which were grown with the layer growth mode, in the film thickness range of 40-100 nm. The value of critical thickness for the formation of misfit dislocation agrees well with the calculated one. This exceptional phenomenon should be ascribed to the layer growth mode of epitaxial MgO films.     

Edge misfit dislocation formation at the interface of a nanopore and infinite substrate with surface/interface effects

The model of an edge misfit dislocation at the interface of the hollow nanopore and the infinite substrate with surface/interface stress is investigated. Using the complex variable method, analytical solutions for complex potentials of a film due to an edge misfit dislocation located in the film with surface/interface effect are derived, and the stress fields of the film and the edge misfit dislocation formation energy can be obtained. The critical conditions for edge misfit dislocation formation are given at which the generation of an edge misfit dislocation is energetically favourable. The influence of the ratio of the shear modulus between the film and the infinite substrate, the misfit strain, the radius of the nanopore and the surface/interface stress on the critical thickness of the film is discussed.     

Misfit dislocations in nanocomposites with quantum dots,nanowires and their ensembles

We review theoretical concepts and experimental results on the physics of misfit dislocations in nanocomposite solids with quantum dots (QDs) and nanowires (quantum wires). Special attention is paid to thermodynamic theoretical models of formation of misfit dislocations in QDs and nanowires, including composite core–shell nanowires. The effects of misfit dislocations on the film growth mode during heteroepitaxy and phase transitions in QD systems are analysed. Experimental results and theoretical models of the ordered spatial arrangement of QDs growing on composite substrates with misfit dislocation networks are discussed. The influence of subsurface dislocations in composite substrates on the nucleation of QDs and nanowires on the substrate surface is considered. Models of misfit strain relaxation and dislocation formation in nanofilms on compliant substrates are also reviewed.     

Role of edge dislocations in plastic relaxation of GeSi/Si(001) heterostructures: Dependence of introduction mechanisms on film thickness

It has been shown that, in the GeSi/Si(001) heterosystem at lattice parameter mismatches of ～2% and more, a small critical thickness of the introduction of dislocations leads to the implementation of the mechanism of induced nucleation of misfit dislocations. This mechanism consists in that the stress field of an already existing 60° dislocation provokes introduction of a secondary 60° dislocation with an opposite-sign screw component. As a result of the interaction of such dislocation pairs, edge misfit dislocations are formed, which do control the plastic relaxation process. This mechanism is most efficient when dislocations are introduced at the GeSi film thickness only slightly exceeding the critical thickness of the introduction of 60° dislocations, and there are threading dislocations. The dominant type of misfit dislocations (60° or edge) in the Ge-on-Si(001) system can be controlled by varying the mismatch parameter in the heteropair.     

Specific features of plastic relaxation of a metastable Ge x Si1 − x layer buried between a silicon substrate and a relaxed germanium layer

Heterostructures Ge/Ge _x Si_{1 ? x} /Si(001) grown by molecular beam epitaxy have been investigated using atomic scale high-resolution electron microscopy. A germanium film (with a thickness of 0.5–1.0 μm) grown at a temperature of 500°C is completely relaxed. An intermediate Ge_0.5Si_0.5 layer remains in a strained metastable state, even though its thickness is 2–4 times larger than the critical value for the introduction of 60° misfit dislocations. It is assumed that the Ge/GeSi interface is a barrier for the penetration of dislocations from a relaxed Ge layer into the GeSi layer. This barrier is overcome during annealing of the heterostructures for 30 min at a temperature of 700°C, after which dislocation networks having different degrees of ordering and consisting predominantly of edge misfit dislocations are observed in the Ge/GeSi and GeSi/Si(001) heteroboundaries.     

Analysis of the dislocation structure at the Ge/Si(111) heterointerface

We demonstrate the formation of a modified triangular network of Shockley edge partial misfit dislocations at a plastic-relaxation level of ρ = 0.72 of 3D Ge(111) islands grown on a wetting layer. The network forms due to the offset of one dislocation family by 40% of the interdislocation spacing. We report ultra-high-vacuum scanning tunnel microscopy and high-resolution transmission electron microscopy data and the results of theoretical calculation of the stress fields induced in the film volume by the introduction of misfit dislocations. We establish the Ge-film-thickness range acceptable for observing elastic undulation of the surface by scanning tunneling microscopy.     

Microstructural and domain effects in epitaxial CoFe2O4 films on MgO with perpendicular magnetic anisotropy

CoFe₂O₄ (CFO) epitaxial thin films of various thicknesses were grown on MgO substrates using the pulsed electron-beam deposition technique. The films have excellent in-plane coherence with the substrate, exhibit layer-by-layer growth and have well-defined thickness fringes in x-ray diffraction measurements. Atomic force microscopy (AFM) measurements indicate that misfit dislocations form in thicker films and the critical thickness for the dislocation formation is estimated. Perpendicular magnetic anisotropy in CFO due to epitaxial in-plane tensile strain from the substrate was found. A stripe-like domain structure in the demagnetized state is demonstrated using magnetic force microscopy (MFM), in agreement with previous predictions. Coercivity increased in thicker films, which is explained by domain wall pinning due to misfit dislocations at the CFO/MgO interface.