Investigation of V-shaped extended defects in a 4H–SiC epitaxial film

Abstract

We investigated two types of V-shaped extended defects on the basal plane in epitaxial 4H-SiC by synchrotron X-ray topography, photoluminescence imaging/spectroscopy and transmission electron microscopy (TEM). One is the (2, 5) stacking fault (in Zhdanov notation) bounded by two partial dislocations with the Burgers vector b ± 1/4[0?0?0?1]; the other is the (2, 3, 3, 5) stacking fault bounded by partial dislocations with b = ±1/4[0?0?0?1]. The core of the partial dislocations associated with the (2, 3, 3, 5) fault has an out-of-plane component (Frank component) and three in-plane components (Shockley components); the three Shockley components are cancelled out in total. The electronic structures of the (2, 5) and (2, 3, 3, 5) stacking faults were further examined by photoluminescence spectroscopy and first-principles calculations. It is suggested that the (2, 5) and (2, 3, 3, 5) stacking faults both have an interband state at a similar energy level, although they differ structurally.     

Strain relaxation in epitaxial GaAs/Si (0 0 1) nanostructures

Abstract

Crystal defects, present in ~100 nm GaAs nanocrystals grown by metal organic vapour phase epitaxy on top of (0 0 1)-oriented Si nanotips (with a tip opening 50–90 nm), have been studied by means of high-resolution aberration-corrected high-angle annular dark-field scanning transmission electron microscopy. The role of 60° perfect, 30° and 90° Shockley partial misfit dislocations (MDs) in the plastic strain relaxation of GaAs on Si is discussed. Formation conditions of stair-rod dislocations and coherent twin boundaries in the GaAs nanocrystals are explained. Also, although stacking faults are commonly observed, we show here that synthesis of GaAs nanocrystals with a minimum number of these defects is possible. On the other hand, from the number of MDs, we have to conclude that the GaAs nanoparticles are fully relaxed plastically, such that for the present tip sizes no substrate compliance can be observed.     

Molecular dynamic studies of the interaction of a/6⟨112⟩ Shockley dislocations with stacking fault tetrahedra in copper. Part II: Intersection of stacking fault tetrahedra by moving twin boundaries

The interactions of moving twin boundaries with stacking fault tetrahedra (SFTs) have been studied by molecular dynamics. The results reveal a spectrum of processes occurring during these interactions. In general, they lead to damage of the parent SFT and formation of new defects in the twin lattice. The character of these defects depends on the nature of the twinning front, the size of the SFT and its orientation with respect to incoming dislocations. Typical structures that may be produced in the twin include product-SFTs, free vacancies, planar stacking faults bounded by partial dislocations, mutually linked stacking faults on non-coplanar {111} _T planes, small {111} _T tetrahedra and their partial forms. Dislocation mechanisms involved in the formation of these defects are being analyzed.     

Generation and evolution of partial misfit dislocations and stacking faults in thin-film heterostructures

An analysis is made of the specific features in the generation and evolution of partial misfit dislocations at the vertices of V-shaped configurations of stacking fault bands, which terminate in the bulk of the growing film at 90° partial Shockley dislocations. The critical thicknesses h _c of an epitaxial film, at which generation of such defect configurations becomes energetically favorable, are calculated. It is shown that at small misfits, the first to be generated are perfect misfit dislocations and at large misfits, partial ones, which are located at the vertices of V-shaped stacking-fault band configurations emerging onto the film surface. Possible further evolution of stacking-fault band configurations with increasing film thickness are studied.     

Formation of stacking faults and dislocations in phosphorus diffused silicon

Silicon samples diffused with phosphorus at 1050°C and subsequently annealed at 600°C or 700°C in vacuum or O₂ ambients were found to contain extrinsic stacking faults or misfit dislocations. We propose that silicon interstitials are generated to form the extended defects to relieve strain.     

Dislocation formation and twinning from the crack tip in Ni3Al: molecular dynamics simulations

The mechanism of low-temperature deformation in a fracture process of L12 Ni3Al is studied by molecular dynamic simulations.Owing to the unstable stacking energy,the [01ˉ1] superdislocation is dissociated into partial dislocations separated by a stacking fault.The simulation results show that when the crack speed is larger than a critical speed,the Shockley partial dislocations will break forth from both the crack tip and the vicinity of the crack tip;subsequently the super intrinsic stacking faults are formed in adjacent {111} planes,meanwhile the super extrinsic stacking faults and twinning also occur.Our simulation results suggest that at low temperatures the ductile fracture in L12 Ni3Al is accompanied by twinning,which is produced by super-intrinsic stacking faults formed in adjacent {111} planes.     

Correlation between shapes of Shockley stacking faults and structures of basal plane dislocations in 4H-SiC epilayers

Abstract

Shockley-type stacking faults expanded in 4H–SiC epilayers induced by ultraviolet illumination were investigated using a photoluminescence imaging method, a photoluminescence mapping method and X-ray topography. After ultraviolet illumination, more than 30 patterns of Shockley-type stacking faults which expanded from perfect basal plane dislocations were observed by photoluminescence imaging. The initial basal plane dislocations were crystallographically classified, and individual shapes of expanded Shockley-type stacking faults were predicted. The correspondence between the predicted shapes and observed ones was discussed.     

Size dependent deformation behaviour and dislocation mechanisms in 〈1 0 0〉 Cu nanowires

Abstract

Molecular dynamics simulations have been performed to understand the size-dependent tensile deformation behaviour of 〈1 0 0〉 Cu nanowires at 10 K. The influence of nanowire size has been examined by varying square cross-section width (d) from 0.723 to 43.38 nm using constant length of 21.69 nm. The results indicated that the yielding in all the nanowires occurs through nucleation of partial dislocations. Following yielding, the plastic deformation in small size nanowires occurs mainly by slip of partial dislocations at all strains, while in large size nanowires, slip of extended dislocations has been observed at high strains in addition to slip of partial dislocations. Further, the variations in dislocation density indicated that the nanowires with d > 3.615 nm exhibit dislocation exhaustion at small strains followed by dislocation starvation at high strains. On the other hand, small size nanowires with d < 3.615 nm displayed mainly dislocation starvation at all strains. The average length of dislocations has been found to be same and nearly constant in all the nanowires. Both the Young’s modulus and yield strength exhibited a rapid decrease at small size nanowires followed by gradual decrease to saturation at larger size. The observed linear increase in ductility with size has been correlated with the pre- and post-necking deformation. Finally, dislocation–dislocation interactions leading to the formation of various dislocation locks, the dislocation–stacking fault interactions resulting in the annihilation of stacking faults and the size dependence of dislocation–surface interactions have been discussed.     

Reversible changes in the structure of zinc sulfide crystals during elastic deformation

EPR is used to detect the effect of a reversible decrease of the number of stacking faults during elastic uni-axial compression of microtwin zinc-sulfide crystals. The result is explained by the behavior during deformation of the crystal of incoherent twin boundaries consisting of sloped walls formed by ensembles of partial dislocations. Fiz. Tverd. Tela (St. Petersburg) 39, 1230–1233 (July 1997)     

High-resolution identification of ½⟨110⟩ stacking faults in epitaxial Ba0.3Sr0.7TiO3 thin films

The near-interface region of an epitaxial Ba_0.3Sr_0.7TiO₃ thin film grown on LaAlO₃ (001) was found to consist of a high density of ½?110? stacking faults bounded by partial dislocations. The stacking faults can extend over large distances (greater than 50 nm). Various possible atomic configurations of the faults were considered. The atomic structures of the faults were identified using high-resolution electron microscopy and simulation as well as energy-filtered imaging. The ½[101] and faults (where [001] is normal to the film plane) were found to lie predominately on the {100} and {110} planes. The ½lsqb;101] faults on (010), (110) or (1&1tilde;0) have never been observed before in perovskites. The stacking faults on [100] have a structure consisting of a double layer of edge-sharing TiO₆ octahedra. The excess of Ti was detected by energy-filtered imaging. The formation of the extended stacking faults is probably related to a small amount of excess Ti during the film deposition, which may originate from the non-stoichiometry of the ceramic targets BaTiO₃ and SrTiO₃. It is also enhanced by the misfit-induced compressive strain in the early stages of the film growth.     

硅蹼中位错和层错的X射线貌相研究

利用X射线投影貌相术观察和分析了硅蹼中的位错和层错。在生长态硅蹼中,除观察到柏氏矢量为1/2<110>的刃型、螺型与60°全位错以及柏氏矢量为1/6<112>的Shockley刃型半位错外,还观察到平行于硅蹼表面的大面积层错和蹼中的60°,30°Shockley半位错。位错在热处理过程中运动并发生位错反应形成近六角形的位错网络。热处理改变生长态硅蹼中层错的组态和衬度,并由于杂质聚集破坏了Shockley半位错的消象法则。还观察到层错象中的位错。对所观察的结果都分别作了分析和简要的讨论。 关键词：     

Shrinking stacking fault through glide of the Shockley partial dislocation in hard-sphere crystal under gravity

Disappearance of a stacking fault in the hard-sphere crystal under gravity, such as reported by Zhuet al. [Nature 387, 883 (1997)], has successfully been demonstrated by Monte Carlo simulations. We previously found that a less ordered (or defective) crystal formed above a bottom ordered crystal under stepwise controlled gravity [Moriet al. J. Chem. Phys. 124, 174507 (2006)]. A defect in the upper defective region has been identified with a stacking fault for the (001) growth. We have looked at the shrinking of a stacking fault mediated by the motion of the Shockley partial dislocation; the Shockley partial dislocation terminating the lower end of the stacking fault glides. In addition, the presence of crystal strain, which cooperates with gravity to reduce stacking faults, has been observed.     

Dislocation mechanism for transformation between cubic ice Ic and hexagonal ice Ih

Cubic ice I_c is metastable, yet can form by the freezing of supercooled water, vapour deposition at low temperatures and by depressurizing high-pressure forms of ice. Its structure differs from that of common hexagonal ice I_h in the order its molecular layers are stacked. This stacking order, however, typically has considerable disorder; that is, not purely cubic, but alternating in hexagonal and cubic layers. In time, stacking-disordered ice gradually decreases in cubicity (fraction having cubic structure), transforming to hexagonal ice. But, how does this disorder originate and how does it transform to hexagonal ice? Here we use numerical data on dislocations in hexagonal ice I_h to show that (1) stacking-disordered ice (or I_c) can be viewed as fine-grained polycrystalline ice with a high density of extended dislocations, each a widely extended stacking fault bounded by partial dislocations, and (2) the transformation from ice I_c to I_h is caused by the reaction and motion of these partial dislocations. Moreover, the stacking disorder may be in either a higher stored energy state consisting of a sub-boundary network arrangement of partial dislocations bounding stacking faults, or a lower stored energy state consisting of a grain structure with a high density of stacking faults, but without bounding partial dislocations. Each state transforms to I_h differently, with a duration to fully transform that strongly depends on temperature and crystal grain size. The results are consistent with the observed transformation rates, transformation temperatures and wide range in heat of transformation.     

Two groups of misfit dislocations in GaAs on Si

High-resolution cross-sectional and conventional plan-view transmission electron microscope observations have been carried out for molecular beam epitaxially grown GaAs films on vicinal Si (001) before and after annealing as a function of film thicknesses and observation directions between two orthogonal 110 directions. Two groups of misfit dislocations are characterized at the interface regions between GaAs and Si by analyzing whether their extra half planes exist in the film or the substrate side. Group I misfit dislocations due to stress caused by a lattice misfit between GaAs and Si consist of partial dislocations and 60° and 90° complete dislocations in an as-grown state. With an increase in the film thickness, partial dislocations decrease and complete dislocations increase. After annealing, partial dislocations almost completely disappear and 90° perfect dislocations are predominantly observed. Group II misfit dislocations due to thermal-expansion misfit-induced stress are all 60°-type complete dislocations regardless of film thicknesses and annealing treatment.On leave from Central Research Laboratory, Hitachi, Ltd., Tokyo 185, Japan     

镍铬合金中不全位错的透射电子显微镜观察

对镍铬合金(20％Cr,1％Al,2.5％Ti)中层错边界处及共格孪晶界面上的不全位错进行了观察和分析,结果是:1.用g·b_p=±2/3或±1/3作为不全位错是否显示衍衬是可行的,但不够严格。为此,应尽量选择{220}或{311}类型衍射成像,这时g·b_p或者等于零,或者等于整数,比较容易确定不全位错的柏氏矢量。2.共格孪晶界面上有不全位错,大多数是全位错分解的产物,成对出现。3.平行滑移面上的层错在运动中可以相互重迭。重迭层错中内禀层错与外禀层错之间的不全位错,在g·b_p=±2/3时无衍衬(在层错条纹的较强背景下是亮线),而在g·b_p=±1/3时显示衍衬(暗线)。 关键词：     

Edge misfit dislocations in GexSi1 ? x/Si(001) (x ～ 1) heterostructures: role of buffer GeySi1 ? y (y < x) interlayer in their formation

The structure of dislocations in Ge _x Si_{1 − x} (x ∼ 0.4–0.8) films grown by molecular beam epitaxy on Si(001) substrates tilted by 6° toward the nearest (111) plane has been studied. The epitaxy of GeSi films on substrates deviating from the exact (001) orientation has allowed us to establish the main mechanism of formation of edge misfit dislocations (MDs), which most effectively (for heterostructures of the given composition) relieve stresses caused by the mismatch between lattice parameters of the film and substrate. Despite the edge MDs being defined as immobile (sessile) dislocations, their formation proceeds according to the gliding mechanism proposed by Kvam et al. [J. Mater. Res. 5, 1900 (1990)]. A comparative estimation of the propagation velocities of the primary and induced 60° dislocations, as well as the resulting 90° MDs, has been performed. It has been established that the condition providing for the most effective edge MD formation by the induced nucleation mechanism is the appearance of 60° MDs in a stressed film immediately after it reached a critical thickness. A source of these dislocations can be provided by a preliminarily grown buffer GeSi layer that occurs in a metastable state at the initial stage of plastic relaxation.     

Initial stages in the formation of epitaxial films of II–VI compounds on a muscovite mica substrate under highly nonequilibrium conditions

A discussion is presented regarding the results obtained from investigations of the initial stages of the epitaxial growth of CdTe and CdS films on substrates cooled to negative temperatures Celsius. Electron diffraction patterns and photographs of the surface are shown, corresponding to the early stages of growth. The features that are revealed (island size 20–25 nm, a δ-function size distribution of the islands, and a monotonic orientation process of the islands) are explained in the framework of a phenomenological theory of heterophase fluctuations and nucleation with the use of a model of the motion of misfit dislocations. Fiz. Tverd. Tela (St. Petersburg) 39, 382–386 (February 1997)     

Thermal stability of SiGe films on an ultra thin Ge buffer layer on Si grown at low temperature

The thermal stability of SiGe films on an ultra thin Ge buffer layer on Si fabricated at low temperature has been studied. The microstructure and morphology of the samples were investigated by high-resolution X-ray diffraction, Raman spectra and atomic force microscopy, and using a diluted Secco etchant to reveal dislocation content. After thermal annealing processing, it is observed that undulated surface, threading dislocations (TDs) and stacking faults (SFs) appeared at the strained SiGe layer, which developed from the propagation of a misfit dislocation (MD) during thermal annealing, and no SFs but only TDs formed in strain-relaxed sample. And it is found that the SiGe films on the Ge layer grown at 300 °C has crosshatch-free surface and is more stable than others, with a root mean square surface roughness of less than 2 nm and the threading dislocation densities as low as ∼10⁵ cm⁻². The results show that the thermal stability of the SiGe films is associated with the Ge buffer layer, the relaxation extent and morphology of the SiGe layer.     

Misfit dislocations in gold/Permalloy multilayers

Several groups have reported the misfit dislocation structures in Au/Ni_0.8Fe_0.2 multilayers where the lattice parameter misfit is very large. To explore the factors controlling such structures, molecular dynamics simulations have been used to simulate the vapour-phase growth of (111)-oriented Au/Ni_0.8Fe_0.2 multilayers. The simulations revealed the formation of misfit dislocations at both the gold-on-Ni_0.8Fe_0.2 and the Ni_0.8Fe_0.2-on-gold interfaces. The dislocation configuration and density were found to be in good agreement with previously reported high-resolution transmission electron microscopy observations. Additional atomic-scale simulations of a model nickel–gold system indicated that dislocations are nucleated as the first nickel layer is deposited on gold. These dislocations have an (a/6)?112? Burgers vector, typical of a Shockley partial dislocation. Each dislocation creates an extra {220} plane in the smaller lattice parameter nickel layer. These misfit-type dislocations effectively relieve misfit strain. The results also indicated that the dislocation structure is insensitive to the energy of the depositing atoms. Manipulation of the deposition processes is therefore unlikely to reduce this component of the defect population.     

Dislocation and stacking fault core fields in fcc metals

Atomistic models were used to determine the properties of dislocation core fields and stacking fault fields in Al and Cu using embedded atom method (EAM) potentials. Long-range, linear elastic displacement fields due to nonlinear behaviour within dislocation cores, the core field, for relevant combinations of Shockley partial dislocations for edge, screw, and mixed (60° and 30°) geometries were obtained. Displacement fields of stacking faults were obtained separately and used to partition the core field of dissociated dislocations into core fields of partial dislocations and a stacking fault expansion field. Core field stresses were derived from which the total force, including the Volterra field plus core field, between dislocations for several dislocation configurations was determined. The Volterra field dominates when the distance between dislocations exceeds about 50b but forces due to core fields are important for smaller separation distances and were found to affect the equilibrium angle of edge dislocation dipoles and to contribute to the force between otherwise non-interacting edge and screw dislocations. Interactions among the components of a dissociated dislocation modify the equilibrium separation for Shockley partials suggesting that methods that determine stacking fault energies using measurements of separation distances should include core fields.