Antisite defects in plastically-deformed GaAs: An alternative analysis

A revision is presented of the accepted view that the observed increease in electron paramagnetic resonance (EPR) with plastic deformation in GaAs is due to the generation of As antisite defects. It is proposed instead that only compensating deep acceptor defects are generated. The increase of the EPR signal from As antisites can then be attributed to the compensation of the neutral As antisites that were already present in the as-grown GaAs. The nonquenching extrinsic absorption can be attributed to the acceptors. The same analysis suggests that in the case of electron and neutron irradiation, both acceptors and As antisites are generated. These proposals succeed in eliminating some recently imposed complexities in the relationship between As antisites and EL2.     

Molecular Beam Epitaxy of Nonstoichiometric Semiconductors and Multiphase Material Systems

When arsenides are grown by molecular beam epitaxy at low substrate temperatures, as much as 2% excess arsenic can be incorporated into the epilayer. This excess arsenic is in the form of antisites, but there is also a substantial concentration of gallium vacancies. With anneal, there is a significant decrease in the arsenic antisite and gallium vancancy concentrations as the excess arsenic precipitates. With further anneal, the arsenic precipitates coarsen. This combination of low substrate temperature molecular beam epitaxy and a subsequent anneal results in a broad spectrum of materials, from highly defected epilayers to a two-phase system of semimetallic arsenic precipitates in an arsenide semiconductor matrix. These materials exhibit some very interesting and useful electrical and optical properties.     

Effects of strain and local charge on the formation of deep defects in III-V ternary alloys

The effects of external and internal strains and of defect charges on the formation of gallium vacancies and arsenic antisites in GaAs and In0.5Ga0.5As have been investigated by ab initio density functional methods. Present results show that a proper understanding of strain and defect charge permits the development of a defect engineering of semiconductors. Specifically, they predict that arsenic antisites in InGaAs ternary alloys can form, upon p-type doping in the presence of an arsenic overpressure, even in the case of high-temperature epitaxial growths.     

Microstructure of annealed low-temperature-grown GaAs layers

The crystal structure and orientation of As precipitates in annealed low-temperature GaAs (LT-GaAs) layers have been investigated by transmission electron microscopy. Three types of As precipitates were identified in layers grown by molecular beam epitaxy at substrate temperatures from 180° to 210° C. In the monocrystalline LT-GaAs layers small pseudocubic As precipitates (2–3 nm diameter) coherent with the GaAs lattice were observed. These precipitates lose their coherency when a certain critical size is exceeded. Precipitates of similar sizes are occasionally found for which a TEM lattice image cannot be obtained. These precipitates are believed to be amorphous. Larger As precipitates with a hexagonal structure (>4 nm diameter) were also found in the layers. These hexagonal As precipitates were observed to be largest near structural defects. The effect of these precipitates on the structure and on the electronic properties of the host GaAs is discussed.Dedicated to H.-J. Queisser on the occasion of his 60th birthday     

Influences of As flux on the lattice constants, magnetic and transport properties of (Ga, Mn)As epilayers

A series of (Ga, Mn)As epilayers have been prepared on semi-insulating GaAs (001) substrates at 230  ^°C by molecular-beam epitaxy under fixed temperatures of Ga and Mn cells and varied temperatures of the As cell. By systematically studying the lattice constants, magnetic and magneto-transport properties in a self-consistent manner, we find that the concentration of As antisites monotonically increases with increasing As flux, while the concentration of interstitial Mn defects decreases with it. Such a trend sensitively affects the properties of (Ga, Mn)As epilayers.     

蠕变镍基单晶高温合金微观结构与界面特征的X射线小角散射研究

利用SAXS技术对蠕变过程中不同尺度范围的微观结构变化分析表明X射线小角散射(SAXS)与中子小角散射(SANS)测量的二维散射图具有明显的差异,由散射强度曲线的变化说明了蠕变过程中二次析出γ'相形貌和不同区域尺寸特征的改变情况.分析结果表明二次析出γ'相存在两类特征尺寸,在蠕变过程中沿[100]或[010]方向的变化趋势类似,均是在第一和第二阶段有所减小,在第三阶段又有所增大,相较而言,特征尺寸较大的γ'相变化也较为显著.二次析出γ'相在蠕变第二阶段元素扩散最严重,相表面最粗糙,在第三阶段两相界面又进一 关键词： 单晶高温合金 二次析出γ'相 X射线小角散射 微观结构     

Defect-induced magnetic structure in (Ga(1)-(x)Mn(x))As

We show that magnetic structures involving partial disorder of local magnetic moments on the Mn atoms in (Ga(1)-(x)Mn(x))As lower the total energy, compared to the case of perfect ferromagnetic ordering, when As defects on the Ga sublattice are present. Such magnetic structures are found to be stable for a range of concentrations of As antisites, and this result accounts for the observed magnetic moments and critical temperatures in (Ga(1)-(x)Mn(x))As. We propose an explanation for the stabilization of the partially disordered magnetic structures and conclude that the magnetization and critical temperatures should increase substantially by reducing the number of As antisite defects.     

Intrinsic defects in GaAs and InGaAs through hybrid functional calculations

Vacancies, antisites, and dangling bonds in GaAs and In_0.5Ga_0.5As are studied through hybrid density functionals. The As antisite is found to have a low formation energy in As-rich conditions and defect levels at mid-gap in correspondence of experimental defect densities at the GaAs/oxide and InGaAs/oxide interfaces. In n-type GaAs, the Ga vacancy also shows defect levels in agreement with measured defect densities and competitive formation energies. For both GaAs and InGaAs, the As dangling bonds are located near the valence band maximum. The Ga dangling bond in GaAs is found just below the conduction band-edge in correspondence of experimentally observed states, whereas its defect level is resonant with the conduction band in InGaAs.     

Quantitative analysis of fine nano-sized precipitates in low-carbon steels by small angle neutron scattering

The small angle neutron scattering (SANS) technique was used to determine the nano-sized precipitates in interstitial free (IF) and low-carbon (LC) steels with a hot-rolling temperature. The real-space direct model fitting method was applied to quantitatively analyze the SANS data. The magnetic and chemical properties of precipitates in the samples were also investigated by separation and comparison of nuclear and magnetic SANS scattering data. The size distribution of precipitates in the IF steel is in good agreement with the microstructure observation using transmission electron microscopy. The results revealed that the IF steel had two types of non-magnetic precipitates, Ti₄C₂S₂ and TiC, with the average size of about 30 nm in diameter and little difference in chemical composition. In case of commercial LC steel, the fine and large precipitates are identified as MnS and Fe₃C, respectively. The average size of spherical MnS precipitates was about 4.8 nm in radius and the distribution is isotropic. It is likely that the LC steels have almost the same composition and a similar size as precipitates such as MnS and Fe₃C with different finishing delivery temperatures. Interestingly, the average size and volume fraction of fine precipitates showed no significantly changes under the different finishing delivery temperatures.     

Different Thermal Stabilities of Cation Point Defects in LaAlO_3 Bulk and Films

Using the first-principles method, we investigate the thermal stability of cation point defects in LaAlO_3 bulk and films. The calculated densities of states indicate that cation vacancies and antisites act as acceptors. The formation energies show that cation vacancies are energetically favorable in bulk LaAlO_3 under O-rich conditions,while the Al_(La) antisites are stable in reducing atmosphere. However, the same behavior does not appear in the case of LaAlO_3 films. For LaO-terminated LaAlO_3 films, La or Al vacancies remain energetically favorable under O-rich and O-deficient conditions. For an AlO_2-terminated surface, under O-rich condition the La interstitial atom is repelled from the outmost layer after optimization, which releases more stress leading to the decrease of total energy of the system. An Al interstitial atom has a smaller radius so that it can stay in distorted films and becomes more stable under O-deficient conditions, and the Al interstitial atoms can be another possible carrier source contribution to the conductivity of n-type interface under an ultrahigh vacuum. La and Al antisites have similar formation energy regardless of oxygen pressure. The results would be helpful to understand the defect structures of LaAlO_3-related materials.     

Effects of internal stresses and intermediate phases on the coarsening of coherent precipitates: A phase-field study

Phase stability, topology and size evolution of precipitates are important factors in determining the mechanical properties of crystalline materials. In this article, the Cahn-Hilliard type of phase-field model was coupled to elasticity equations within a mixed-order Galerkin finite element framework to study the coarsening morphology of coherent precipitates. The effects of capillarity, particle size and fraction, compositional strain, and inhomogeneous elasticity on the kinetics and kinematics of coherent precipitates in a binary dual phase crystal admitting a third intermediate stable/meta-stable phase were investigated. The results demonstrated the ability of the model to simulate coarsening under the concomitant action of Ostwald ripening and mismatch elastic strain mechanisms. Using a phenomenological coarsening power law, coarsening rates were determined to depend on precipitate size and volume fraction, compositional strain, and strain mismatch between precipitates and the matrix. Results also showed that the necking incubation time between two neighboring precipitates depends inversely on the precipitate’s initial sizes; however, under fixed volume fraction of precipitates, any increase in the initial sizes of the precipitates mitigates the coarsening. Meanwhile, the compositional strain and the growth of the intermediate stable/meta-stable phase leads to substantial enhancements of precipitate coarsening.     

Pipe-diffusion ripening of Si precipitates in Al-0.5%Cu-1%Si thin films

Al-0.5%Cu-1%Si thin films deposited onto oxidized Si substrates were subjected to both wafer curvature and in situ transmission electron microscopy thermal cycling experiments between room temperature and 450°C. The evolution of precipitates was monitored during cycling. Chemical analysis revealed that the precipitates are pure Si. Their average size increased from 80?nm in the as-deposited state to 300?nm after thermal cycling. The Si precipitates serve as anchoring points for dislocations and grain boundaries. Direct evidence for pipe-diffusion ripening was found in the vicinity of a dissolving precipitate. Real-time measurement of the radius of the precipitate allowed us to estimate the coefficient of pipe diffusion of Si in Al at this temperature. As expected, this coefficient is several orders of magnitude larger than the volume diffusion coefficient. The impact of precipitate ripening on the mechanical behavior of these alloyed Al films will also be discussed.     

Prediction of enhanced ferromagnetism in (Ga,Mn)As by intrinsic defect manipulation

In the diluted magnetic semiconductor (Ga,Mn)As the excess of As incorporated as As antisites (As_Ga) is responsible for the hole compensation. The As_Ga defect can be transformed into a As interstitial–Ga vacancy pair (As_i–V_Ga) upon illumination. In this paper we study the effects of such a transition on the ferromagnetism of (Ga,Mn)As using density functional theory within the local spin density approximation. We find that the ferromagnetic order in (Ga,Mn)As is strongly enhanced if As_Ga are transformed into As_i–V_Ga pairs, since the hole compensation is reduced. This suggests a valuable way to tune the carrier concentration and hence the T_c in (Ga,Mn)As, without changing the Mn concentration nor the microscopic configuration of the Mn ions.     

The influence of size on the composition of nano-precipitates in coherent precipitation

Various experiments show that the solute content in small coherent precipitates in their early stages of growth-coarsening is significantly lower than its equilibrium value and gradually increases with the particle size until equilibrium composition is reached. In this paper, we investigate the thermodynamic stability of a mono-dispersed assembly of coherent precipitates in a finite matrix by minimizing the total free energy of the system to account for this size effect observed for nano-phases. Both interfacial energy and misfit elastic energy were taken into account and simple regular solid solutions were considered for both phases. It is found that for small sizes, precipitates with a low solute content are favoured energetically. The solute content in precipitates decreases when increasing either interfacial energy or coherency misfit. The solute concentration in nano-particles is observed to increase with size. The asymptotic composition remains under the equilibrium concentration even for small misfits. The model was confronted to atom probe tomography experiments performed in FeCr system. Predictions exhibit a composition trend with precipitate size that is in good agreement with experiments.     

Thermodynamics of phase equilibrium of binary alloys containing nanprecipitates

A model of phase equilibrium in binary alloys has been developed taking into account the formation of phase precipitates of arbitrary (including nanometer) size. It has been shown that the phase composition of alloys substantially depends on the size of phase precipitates and, in the case of the formation of nano-precipitates, the phase composition can differ by a factor of several times from the phase composition of macroscopic precipitates. The proposed model has been used for calculating the dependence of the phase composition of some binary alloys (α-Fe-Cr at the temperature T = 773 K and Zr-Nb at the temperature T = 853−873 K) on the size of precipitates. The results of the calculation agree with experimental data obtained by other authors.     

Three-dimensional size and orientation of the precipitates in AZ91 magnesium alloys measured by TEM techniques

Knowledge of the microscopic structure, including three-dimensional (3-D) size and orientation of the precipitates, is essential to fully understand the mechanical properties of the magnesium alloys and designing the alloys with better performance. Analytical TEM with high spatial resolution offers the simultaneous measurements of 3-D size, structure, orientation, composition of the precipitates from one typical sample along an established crystallographic axis. Besides popular Burgers orientation relationship (OR), other ORs such as Pitsch--Schrader OR, Crawley OR, Potter OR and a new OR with the form of [0001]_α 1.0° from [311]_γ and (11\bar 20)_α 2.0° from (03\bar 3)_γ between the magnesium matrix and the precipitate γ -Mg₁₇Al₁₂ are identified by TEM imaging and diffraction techniques. As a case study, the thicknesses of the individual precipitates with Burgers OR are further measured to be 100--200~nm through both electron energy-loss spectroscopy and x-ray energy dispersive spectroscopy combining differential x-ray absorption and extrapolation, which are in agreement with the overall 3-D size statistic distribution results obtained through analysing various samples along various directions. Furthermore, the fabricated wedge-shape structure provides a platform on which to study the dependence of the interfacial strain on the variation of the thickness.     

Formation of structure in the zone of internal oxidation in copper-base alloys

The development of structure in the internal-oxidation zone of binary alloys formed between copper and various oxide-forming elements (Al, Be, Ti, or Si) as a result of the diffusion of oxygen into these is considered; so is the effect of small quantities of third elements on the process. As the internal-oxidation zone advances the size of the precipitates increases; in the presence of preferential crystallographic directions of growth, acicular precipitates develop, and a microscopically banded structure is created. The reason for the structural characteristics indicated apparently lies in the changing ratio of the number of oxygen atoms to the numbers of atoms of the oxidizing element at the reaction front as the latter advances. The addition of traces of third elements (Ti to Cu-Al, Be, Ti, and Zr to Cu-Si) affects the nucleation process and increases the degree of dispersion of the precipitates. This influences the diffusion of the reacting elements and hence the character of structure formation.Translated from Izvestiya Vysshikh Uchebnykh Zavedenii, Fizika, No. 5, pp. 95–100, May, 1975.     

First-principles study of the structural,electronic, and magnetic properties of double perovskite Sr_2FeReO_6 containing various imperfections

The structural, electronic, and magnetic properties of double perovskite Sr_2FeReO_6 containing eight different imperfections of FeReor ReFeantisites, Fe1–Re1 or Fe1–Re4 interchanges, V_(Fe), V_(Re), VOor V_(Sr) vacancies have been studied by using the first-principles projector augmented wave(PAW) within generalized gradient approximation as well as taking into account the on-site Coulomb repulsive interaction(GGA+U). No obvious structural changes are observed for the imperfect Sr_2FeReO_6 containing FeReor ReFeantisites, Fe1–Re1 or Fe1–Re4 interchanges, or VSrvacancy defects. However, the six(eight) nearest oxygen neighbors of the vacancy move away from(close to) VFeor V_(Re)(VO) vacancies. The half-metallic(HM) character is maintained for the imperfect Sr_2FeReO_6 containing FeReor ReFeantisites, Fe1–Re4 interchange, V_(Fe),VO or V_(Sr) vacancies, while it vanishes when the Fe1–Re1 interchange or VRevacancy is presented. So the Fe1–Re1 interchange and the VRevacancy defects should be avoided to preserve the HM character of Sr_2FeReO_6 and thus usage in spintronic devices. In the FeReor ReFeantisites, Fe1–Re1 or Fe1–Re4 interchanges cases, the spin moments of the Fe(Re)cations situated on Re(Fe) antisites are in an antiferromagnetic coupling with those of the Fe(Re) cations on the regular sites. In the V_(Fe), V_(Re), VO, or V_(Sr) vacancies cases, a ferromagnetic coupling is obtained within each cation sublattice,while the two cation sublattices are coupled antiferromagnetically. The total magnetic moments μtot(μB/f.u.) of the imperfect Sr_2FeReO_6 containing eight different defects decrease in the sequence of VSrvacancy(3.50), VRevacancy(3.43),FeReantisite(2.74), VOvacancy(2.64), VFevacancy(2.51), ReFeantisite(2.29), Fe1–Re4 interchange(1.96), Fe1–Re1interchange(1.87), and the mechanisms of the saturation magnetization reduction have been analyzed.     

直拉硅单晶中原生氧沉淀的透射电镜研究

利用透射电镜对掺氮(NCZ) 和普通 (CZ) 直拉硅单晶中的原生氧沉淀进行研究. 研究表明，在NCZ样品中，有高密度的粒径为5nm的氧沉淀生成，而在CZ样品中，没有观察到这种氧沉淀. 初步认为，这种细小的氧沉淀是以650℃低温下形成的N-O复合体为核心在随后的冷却过程中形成. 关键词： 直拉硅 透射电镜 氧沉淀     

TEM characterization of yttrium silicide layers synthesized by ion implantation

The structure of Si implanted with high doses of yttrium has been investigated by varying implantation doses and energies. As implantation doses increase into the low 10¹⁷ cm^–2 range, silicide precipitates form. The precipitates are thin and long and lie parallel to {111} planes in the Si matrix. As dopant concentrations increase, the precipitates themselves become more equiaxed, aspect ratios decrease, and precipitates densities increase until the precipitates coalesce to form a continuous buried layer of yttrium silicide within the Si matrix. The layer thickness is relatively uneven. As implant doses increase to 4×10¹⁷ cm^–2, the layer thicknesses become more uniform although there are still defects present. As the implant doses increase further, the precipitate bands on either side of the continuous layer decrease due to gettering of yttrium to the layer. As the energy of the implant is increased, the appearance of the sample is similar to that of the lower energy implants except that the layer is buried deeper in the Si matrix. Observations of the silicide are consistent with its having the AlB₂ structure with ordered vacancies on the Si sublattice.Address from July 1, 1992: Arizona State University, Tempe, AZ