The role of surface steps in the asymmetric surface dislocation nucleation in vicinal heterostructures with compressive and tensile stresses

The surface nucleation of misfit dislocations in vicinal (001)-oriented heterostructures is discussed. It is shown that beside the asymmetrical stressing of opposite dislocation slip planes due to the vicinal substrate, the surface steps have a similar effect. The effect of the steps has the same-sign asymmetry for a compressive stressed epilayer, but is opposite in the tensile case. The effect on dislocation nucleation energy is calculated. For miscut angles used normally, the step energy contribution exceeds that due to the vicinal substrate. The effect on epilayer tilting is also discussed.     

Nanowedge island formation on Mo(1 1 0)

The deposition of ultrathin Fe films on the Mo(1 1 0) surface at elevated temperatures results in the formation of distinctive nanowedge islands. The model of island formation presented in this work is based on both experiment and DFT calculations of Fe adatom hopping barriers. Also, a number of classical molecular dynamics simulations were carried out to illustrate fragments of the model. The islands are formed during a transition from a nanostripe morphology at around 2 ML coverage through a Bales-Zangwill type instability. Islands nucleate when the meandering step fronts are sufficiently roughened to produce a substantial overlap between adjacent steps. The islands propagate along the substrate [0 0 1] direction due to anisotropic diffusion/capture processes along the island edges. It was found that the substrate steps limit adatom diffusion and provide heterogeneous nucleation sites, resulting in a higher density of islands on a vicinal surface. As the islands can be several layers thick at their thinnest end, we propose that adatoms entering the islands undertake a so-called “vertical climb” along the sides of the island. This is facilitated by the presence of mismatch-induced dislocations that thread to the sides of the islands and produce local maxima of compressive strain. Dislocation lines also trigger initial nucleation on the surface with 2-3 ML Fe coverage. The sides of the nanowedge islands typically form along low-index crystallographic directions but can also form along dislocation lines or the substrate miscut direction.     

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.     

Uniaxial deformation of nanotwinned nanotubes in body-centered cubic tungsten

We perform large-scale molecular dynamics simulations to delve into tensile and compressive loading of nanotubes containing {112} nanoscale twins in body-centered cubic tungsten, as a function of wall thickness, twin boundary spacing, and strain rate. Solid nanopillars without the interior hollow and/or nanotubes without the nanoscale twins are also investigated as references. Our findings demonstrate that both stress-strain response and deformation behavior of nanotwinned nanotubes and nanopillars exhibit a strong tension-compression asymmetry. The yielding of the nanotwinned nanotubes with thick walls is governed by dislocation nucleation from the twin boundary/surface intersections. With a small wall thickness, however, the failure of the nanotwinned nanotubes is dominated by crack formation and buckling under tensile and compressive loading, respectively. In addition, the strain rate effect, which is more pronounced in compressive loading than in tensile loading, increases with a decreasing twin boundary spacing.     

Corroboration of a multiscale approach with all atom calculations in analysis of dislocation nucleation from surface steps

We present a comparative study of the influence of atomic-scale surface steps on dislocation nucleation at crystal surfaces based on an all atom method and a hierarchal multiscale approach. The multiscale approach is based on the variational boundary integral formulation of the Peiersl–Nabarro dislocation model in which interatomic layer potentials derived from atomic calculations of generalized stacking fault energy surfaces are incorporated. We have studied nucleation of screw dislocations in two bcc material systems, molybdenum and tantalum, subjected to simple shear stress. Compared to dislocation nucleation from perfectly flat surfaces, the presence of atomic scale surface steps rapidly reduces the critical stress for dislocation nucleation by almost an order of magnitude as the step height increases. In addition, they may influence the slip planes on which dislocation nucleation occurs. The results of the all atom method and the multiscale approach are in good agreement, even for steps with height of only a single atomic layer. Such corroboration supports the further use of the multiscale approach to study dislocation nucleation phenomena in more realistic geometries of technological importance, which are beyond the reach of all current atom simulations.     

High-temperature morphology of stepped gold surfaces

Molecular dynamics simulations with a classical many-body potential are used to study the high-temperature stability of stepped non-melting metal surfaces. We have studied in particular the Au(111) vicinal surfaces in the (M + 1,M− 1,M) family and the Au(100) vicinals in the (M,1,1) family. Some vicinal orientations close to the non-melting Au(111) surface become unstable close to the bulk melting temperature and facet into a mixture of crystalline (111) regions and localized surface-melted regions. On the contrary, we do not find high-temperature faceting for vicinals close to Au(100), also a non-melting surface. These (100) vicinal surfaces gradually disorder with disappearance of individual steps well below the bulk melting temperature. We have also studied the high-temperature stability of ledges formed by pairs of monatomic steps of opposite sign on the Au(111) surface. It is found that these ledges attract each other, so that several of them merge into one larger ledge, whose edge steps then act as a nucleation site for surface melting.     

双模晶体相场研究形变诱导的多级微结构演化

本文采用双模晶体相场模型,计算了双模二维相图;模拟了形变诱导六角相向正方相转变过程的多级微结构演化,详细分析了位相差、形变方向对位错、晶界、晶体结构、新相形貌的影响规律.模拟结果表明:形变方向影响正方相晶核的形核位置和生长方向,拉伸时正方相优先在变形带上形核,垂直于形变方向长大,而压缩时正方相直接在位错和晶界的能量较高处形核,平行于形变方向长大;位相差对形变诱发晶界甄没过程有显著影响,体现在能量峰上为,小位相差晶界位错的攀滑移和甄没形成一个能量峰,大位相差晶界位错攀滑移和甄没因分阶段完成而不出现明显的能量峰;形变诱导相变过程中各种因素相互作用复杂,是相变与动态再结晶的复合转变.     

Uncommon dislocation processes at the incipient plasticity of stepped gold surfaces

Gold vicinal surfaces (788), with a high density of steps, along with (111) flat surfaces taken as a reference, have been nanoindented and their resulting penetration curves and related defect structure comparatively analyzed by AFM and atomistic simulations. Stepped surfaces are shown to yield at smaller loads than (111) ones in agreement with calculations of the critical resolved shear stress needed to nucleate a dislocation. In the stepped surfaces, a novel intermediate state is identified in which the penetration curves depart from a Hertzian behavior prior to the appearance of pop-ins. This state is shown to result from heterogeneous nucleation at preexisting surface steps of dislocation loops, most of which retract and vanish when the indenter load is removed.     

Effect of ultrasonic treatment on the mobility of short dislocations in Si crystals

The effect of ultrasonic treatment on the mobility of short surface dislocations in Si crystals is investigated. It is found that ultrasonic treatment of Si crystals changes the velocity of dislocations under a permanent mechanical load. The nature of variation of dislocation velocity is determined by the sign of external stresses acting on the sample: compressive forces decrease while tensile forces increase the velocity of dislocations. After ultrasonic treatment of the samples, a decrease in the activation energy for dislocation motion and the enhancement of the electroplastic effect are observed. A possible mechanism of the observed effects is considered.     

Step patterns on vicinal reconstructed surfaces

Step patterns on vicinal (2 × 1) reconstructed surfaces of noble metals Au(110) and Pt(110), miscut towards the (100) orientation, are investigated. The free energy of the reconstructed surface with a network of crossing opposite steps is calculated in the strong chirality regime when the steps cannot make overhangs. It is explained why the steps are not perpendicular to the direction of the miscut but form in equilibrium a network of crossing steps which make the surface to look like a fish skin. The network formation is the consequence of competition between the — predominantly elastic — energy loss and entropy gain. It is in agreement with recent scanning tunnelling microscopy observations on vicinal Au(110) and Pt(110) surfaces.     

Critical conditions for dislocation nucleation at surface steps

Dislocation nucleation at a surface step is analyzed based on a general variational boundary integral formulation of the Peierls–Nabarro dislocation model. By modelling the surface step as part of the surface of a three-dimensional crack, the free surface effect is taken into account by transferring the half space problem into an equivalent one in the infinite medium. The profiles of embryonic dislocations, corresponding to the relative displacements between the two adjacent atomic layers along the slip planes, are then rigorously solved through the variational boundary integral method. The critical conditions for dislocation nucleation are determined by solving the stress-dependent activation energies required to activate the embryonic dislocations from their stable to unstable saddle-point configurations. In particular, the effect of the step geometry, such as the height of the step, the dip angle of the slip plane and the inclined angle of the step surface on dislocation nucleation, is quantitatively ascertained. The results show that the atomic-scale surface step can rapidly reduce the critical stress required for dislocation nucleation from the surface by nearly an order of magnitude. The decrease in critical stress as a function of the height of the step is more significant for slip planes with smaller dip angles and surface steps with smaller inclined angles.     

Structural and optical characterization of GaN heteroepitaxial films on SiC substrates

We have estimated the threading dislocation density and type via X-ray diffraction and Williamson-Hall analysis to elicit qualitative information directly related to the electrical and optical quality of GaN epitaxial layers grown by PAMBE on 4H- and 6H-SiC substrates. The substrate surface preparation and buffer choice, specifically: Ga flashing for SiC oxide removal, controlled nitridation of SiC, and use of AlN buffer layers all impact the resultant screw dislocation density, but do not significantly influence the edge dislocation density. We show that modification of the substrate surface strongly affects the screw dislocation density, presumably due to impact on nucleation during the initial stages of heteroepitaxy.     

Type of lattice strain alteration,the reducing agent of activation energy of titania loading on the silica matrix than that of pure titania

Nanosized titania and silica-supported titania (SST) were prepared by the sol–gel method using titanium tetrachloride as a titania precursor. An opposite behavior was observed in the lattice strain of titania and SST before and after transition onset point (TOP). The effect of the changes of the lattice strain on the size of nanocrystallites, the TOP, and activation energy of phase transformation from anatase to rutile is investigated. It is shown that under identical synthesis conditions, the average size of nanocrystallites in SST was less than that of pure titania. Moreover, TOP of titania was lower in pure titania sample than that of SST due to the tensile strain of pure titania vs. the compressive strain of SST at low calcination temperature. However, the activation energy of pure titania due to the compressive strain and the exponential leap of the tensile strain of SST, after TOP, was higher than that of SST.     

Stress evolution influenced by oxide charges on GaN metal–organic chemical vapor deposition on silicon-on-insulator substrate

GaN epilayers have been deposited on silicon-on-insulator (SOI) and bulk silicon substrates. The stress transition thickness and the initial compressive stress of a GaN epilayer on the SOI substrate are larger than those on the bulk silicon substrate, as shown in in situ stress measurement results. It is mainly due to the difference of the three-dimensional island density and the threading dislocation density in the GaN layer. It can increase the compressive stress in the initial stage of growth of the GaN layer, and helps to offset the tensile stress generated by the lattice mismatch. PACS 81.15.Gh     

Peculiar effects of anisotropic diffusion on dynamics of vicinal surfaces

We report on peculiar behaviors due to anisotropic terrace diffusion on step meandering on a vicinal surface. We find that anisotropy triggers tilted ripples. In addition, if the fast diffusion direction is perpendicular to the steps, the instability is moderate and coarsening is absent, while in the opposite case the instability is promoted, and interrupted coarsening may be observed. Strong enough anisotropy restabilizes the step for almost all step orientations. These findings point to the nontrivial effect of anisotropy and open promising lines of inquiries in the design of surface architectures.     

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.     

基于Wenzel模型的粗糙界面异质形核分析

异质形核是形核发生的主要形式. 经典形核理论对基底界面作了理想化平面假设,然而实际异质形核体系中理想平直的固体界面是不存在的,这导致了异质形核描述与实际情况的偏差. 考察了固相晶胚在非平整界面上的异质形核过程,基于Wenzel润湿模型,分析了非理想界面的粗糙度因子对固相晶胚形核功的影响规律. 结果表明:当基底与晶核之间的本征润湿角小于90°时,基底界面越粗糙越有利于形核;本征润湿角大于90°时,基底界面越粗糙越不利于形核. 同时,游离晶胚在基底上润湿是球冠晶胚形成的重要途径,粗糙界面润湿过程中界面自由能的 关键词： 异质形核 粗糙界面 Wenzel模型 润湿过程     

Dislocation nucleation from symmetric tilt grain boundaries in body-centered cubic vanadium

We perform molecular dynamics (MD) simulations with two interatomic potentials to study dislocation nucleation from six symmetric tilt grain boundaries (GB) using bicrystal models in body-centered cubic vanadium. The influences of the misorientation angle are explored in the context of activated slip systems, critical resolved shear stress (CRSS), and GB energy. It is found that for four GBs, the activated slip systems are not those with the highest Schmid factor, i.e., the Schmid law breaks down. For all misorientation angles, the bicrystal is associated with a lower CRSS than their single crystalline counterparts. Moreover, the GB energy decreases in compressive loading at the yield point with respect to the undeformed configuration, in contrast to tensile loading.     

Dynamics of step bunching in heteroepitaxial growth on vicinal substrates

When a heteroepitaxial film is grown on a vicinal substrate, the terrace steps at the growth front may bunch together to relieve strain, resulting in a rough surface. On the other hand, proper manipulation of the growth kinetics may suppress the inherent bunching instability, thus preserving step-flow growth. Here we show that the step dynamics in the early stages of growth can already determine whether the bunching instability is truly suppressed, prior to bunching actually taking place in the unstable regime. We determine the critical film thickness above which steps will bunch and exploit its scaling properties and usefulness for extracting intrinsic energy parameters. Experimental studies of SrRuO(3) films grown on vicinal SrTiO(3) substrates clearly establish the existence of the critical film thickness in step bunching.     

Closed form solutions for thermal stress field due to non-equilibrium heating during laser short-pulse irradiation

Non-equilibrium heating in the lattice sub-system results in high temperature gradients in the surface region. This in turn causes thermal stress waves propagating into the substrate material. In the present study, a closed form solution for thermal stress developed in the substrate material due to volumetric pulse heating is presented. The stress free and stress continuity boundary conditions at the surface are incorporated in the closed form solutions. It is found that thermal stress wave is tensile in the surface region and it becomes compressive at some depth below the surface for stress free condition at the surface; however, it remains compressive for the condition of stress continuity at the surface.