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At least 1,459 records · Page 81
All sourcesNASA NTRSDOE OSTI
NASA NTRS2002

The Effect of the Wall Contact and Post-Growth Cool-Down on Defects in CdTe Crystals Grown by 'Contactless' Physical Vapour Transport

A series of cadmium telluride crystals grown by physical vapor transport without contact with the ampoule walls and cooled at different rates were characterized using synchrotron X-ray topography, photoluminescence, and chemical etching. Strain from sticking to silica glass and its effect on the dislocation density is shown. It was found that very fast cool-down increases dislocation density by at least one order of magnitude. None of the samples had random dislocation distributions but coarse clumping of dislocations on the scale of more than 100 microns was more prevalent in slowly cooled crystals. Photoluminescence revealed that slow cooling favored the donor-acceptor luminescence involving complex A centers. This was diminished in fast cooled material; and effect presumed to be due to dislocation gettering. Fast cooling also enhanced the formation of shallow acceptors. Implications for Bridgman growth of CdTe and the vapor growth of CdZnTe are discussed briefly.

Palosz, W.↗
NASA NTRS2005

X-ray Characterization of Detached-Grown Germanium Crystals

Germanium (111)-oriented crystals have been grown by the vertical Bridgman technique, in both detached and attached configurations. Microstructural characterization of these crystals has been performed using synchrotron white beam x-ray topography (SWBXT) and double axis x-ray diffraction. Dislocation densities were measured from x-ray topographs obtained using the reflection geometry. For detached-grown crystals, the dislocation density is 4-6 x 10(exp 4) per square centimeter in the seed region, and decreases in the direction of growth to less than 10(exp 3) per square centimeter, and in some crystals reaches less than 10(exp 2) per square centimeter. For crystals grown in the attached configuration, dislocation densities were on the order of 10(exp 4) per square centimeter in the middle of the crystals, increasing to greater than 10(exp 5) per square centimeter near the edge. The measured dislocation densities are in excellent agreement with etch pit density results. The rocking curve linewidths were relatively insensitive to the dislocation densities. However, broadening and splitting of the rocking curves were observed in the vicinity of subgrain boundaries identified by x-ray topography in some of the attached-grown crystals.

Volz, M. P.↗
NASA NTRS2006

Recent Results from Epitaxial Growth on Step Free 4H-SiC Mesas

This paper updates recent progress made in growth, characterization, and understanding of high quality homoepitaxial and heteroepitaxial films grown on step-free 4H-SiC mesas. First, we report initial achievement of step-free 4H-SiC surfaces with carbon-face surface polarity. Next, we will describe further observations of how step-free 4H-SiC thin lateral cantilever evolution is significantly impacted by crystal faceting behavior that imposes non-uniform film thickness on cantilever undersides. Finally, recent investigations of in-plane lattice constant mismatch strain relief mechanisms observed for heteroepitaxial growth of 3C-SiC as well as 2H-AlN/GaN heterofilms on step-free 4H-SiC mesas will be reviewed. In both cases, the complete elimination of atomic heterointerface steps on the mesa structure enables uniquely well-ordered misfit dislocation arrays to form near the heterointerfaces with remarkable lack of dislocations threading vertically into the heteroepilayers. In the case of 3C-SiC heterofilms, it has been proposed that dislocation half-loops nucleate at mesa edges and glide laterally along the step-free 3C/4H interfaces. In contrast, 3C-SiC and 2H-AlN/GaN heterofilms grown on 4H-SiC mesas with steps exhibit highly disordered interface misfit dislocation structure coupled with 100X greater density of dislocations threading through the thickness of the heteroepilayers. These results indicate that the presence of steps at the heteroepitaxial interface (i.e., on the initial heteroepitaxial nucleation surface) plays a highly important role in the defect structure, quality, and relaxation mechanisms of single-crystal heteroepitaxial films.

Neudeck, Philip G.↗
DOE OSTI2018

Quantifying the stress state in the vicinity of a δ-hydride in α-zirconium

In zirconium alloys, precipitation of a hydride generally introduces internal stresses in the surrounding matrix. This study aims at understanding the role of internal stresses on the formation, growth and arrangement of δ-hydrides in α-zirconium. To this end, a Fast Fourier Transform based discrete dislocation dynamics technique is used to quantify both internal stresses induced during the formation of a hydride and the relief of the internal stresses by dislocation nucleation from the hydride-matrix interface. Overall, this work reveals that stress relaxation is localized in very small regions around the δ-hydride ( 300 nm). Further, it is proposed that the dislocations nucleated from the hydride-matrix interface could act as loci for the nucleation of new hydrides, thereby rationalizing experimentally observed hydride stacks. Finally, quantifying the stress relaxation resulting from dislocation nucleation reveals that diagonal components of the internal stress inside the hydride remain very high, i.e., >3.0 GPa. We find that this suggests that additional dissipative processes, intrinsic to the hydride, are necessary to diminish the aforementioned internal stress.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Plasticity of irradiated materials at the nano and micro-scales

Here, we review here our recent work on plastic deformation in irradiated materials at the nano- and micro-scales, as revealed by Discrete Dislocation Dynamics (DDD) simulations. Two methods of including irradiation effects in the DDD framework are presented. The first directly captures the atomistic interaction mechanisms, while the second can effectively study high-dose irradiation. Computer simulations lead to new understanding of the dynamics of collective dislocation-irradiation defect interactions, as well as the quantitative analysis of the temporal and spatial characteristics associated with plastic instabilities. Based on these insights, theoretical models are developed to predict the critical conditions for dislocation channel formation. A simple probability model is proposed and demonstrated to predict the width of dislocation channels in bulk irradiated materials with good agreement with experimental data. The fundamental understanding of the origins of plastic flow localization in irradiated materials sheds light on the design of future generations of radiation-resistant materials.

36 MATERIALS SCIENCE↗
DOE OSTI2018

Microband induced plasticity and the temperature dependence of the mechanical properties of a carbon-doped FeNiMnAlCr high entropy alloy

Highlights: • A superior fcc HEA with the strength of 1.5 GPa at the cryogenic condition is developed. • The strengthening mechanisms of HEAs at different temperatures are clarified. • The temperature dependence of MBIP effect is revealed. - Abstract: The uniaxial mechanical properties of the high entropy alloy (HEA) Fe{sub 40.4}Ni{sub 11.3}Mn{sub 34.8}Al{sub 7.5}Cr{sub 6} doped with 1.1 at.% C have been determined for both the as-cast and recrystallized states at temperatures from 77 to 973 K. Very high yield strengths were obtained at 77 K of 928 MPa for the as-cast HEA and 1037 MPa for the recrystallized HEA. The yield strength decreased sharply to 293 K and more slowly to 973 K, where it was ~200 MPa [11] in both conditions. The lattice friction stress, which results from the increase of the Peierls barrier, was the major contributor to the large yield strength at 77 K. On the other hand, the grain boundaries lose their strengthening ability at a high temperature, which largely accounts for the sharp drop in yield strength of the fine-grained (5 μm) recrystallized HEA at 973 K. The elongation to failure was highest at 293 K and 673 K with the lowest values at 77 K. Transmission electron microscopy was used to study the effects of temperature on the deformation mechanisms of the HEAs, especially the temperature dependence of the microband-induced plasticity effect. At temperatures ranging from 77 K to 673 K microbands form in the as-cast HEA, while dislocation clusters were observed in the recrystallized HEA over this temperature range. Only tangled dislocations were found at 973 K for both the as-cast and recrystallized HEA due to thermally-activated deformation.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Critical thickness of atomically ordered III-V alloys

The critical thickness model is modified with a general boundary energy that describes the change in bulk energy as a dislocation regularly alters the atomic structure of an ordered material. The model is evaluated for dislocations gliding through CuPt-ordered GaInP and GaInAs, where the boundary energy is negative and the boundary is stable. With ordering present, the critical thickness is significantly lowered and remains finite as the mismatch strain approaches zero. The reduction in critical thickness is most significant when the order parameter is greatest and the amount of misfit energy is low. The modified model is experimentally validated for low-misfit GaInP epilayers with varying order parameters using in situ wafer curvature and ex situ cathodoluminescence. With strong ordering, relaxation begins at a lower thickness and occurs at a greater rate, which is consistent with a lower critical thickness and increased glide force. Thus, atomic ordering is an important consideration for the stability of lattice-mismatched devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Single-crystal sapphire microstructure for high-resolution synchrotron X-ray monochromators

We report on the growth and characterization of several sapphire single crystals for the purpose of x-ray optics applications. Structural defects were studied by means of laboratory double-crystal X-ray diffractometry and white beam synchrotron-radiation topography. The investigations confirmed that the main defect types are dislocations. The best quality crystal was grown using the Kyropoulos technique with a dislocation density of 10 2 -10 3 cm -2 and a small area with approximately 2*2 mm 2 did not show dislocation contrast in many reflections and has suitable quality for application as a backscattering monochromator. As a result, a clear correlation between growth rate and dislocation density is observed, though growth rate is not the only parameter impacting the quality.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Threshold Stress Creep Behavior of Alloy 617 at Intermediate Temperatures

Creep of Alloy 617, a solid solution Ni-Cr-Mo alloy, was studied in the temperature range of 1023 K to 1273 K (750 °C to 1000 °C). Typical power-law creep behavior with a stress exponent of approximately 5 is observed at temperatures from 1073 K to 1273 K (800 °C to 1000 °C). Creep at 1023 K (750 °C), however, exhibits threshold stress behavior coinciding with the temperature at which a low volume fraction of ordered coherent y' precipitates forms. The threshold stress is determined experimentally to be around 70 MPa at 1023 K (750 °C) and is verified to be near zero at 1173 K (900 °C)—temperatures directly correlating to the formation and dissolution of y' precipitates, respectively. The y' precipitates provide an obstacle to continued dislocation motion and result in the presence of a threshold stress. TEM analysis of specimens crept at 1023 K (750 °C) to various strains, and modeling of stresses necessary for y' precipitate dislocation bypass, suggests that the climb of dislocations around the y' precipitates is the controlling factor for continued deformation at the end of primary creep and into the tertiary creep regime. As creep deformation proceeds at an applied stress of 121 MPa and the precipitates coarsen, the stress required for Orowan bowing is reached and this mechanism becomes active. At the minimum creep rate at an applied stress of 145 MPa, the finer precipitate size results in higher Orowan bowing stresses and the creep deformation is dominated by the climb of dislocations around the y' precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Shear-Coupled Grain Growth and Texture Development in a Nanocrystalline Ni-Fe Alloy during Cold Rolling

The evolution of texture, grain size, grain shape, dislocation and twin density has been determined by synchrotron X-ray diffraction and line profile analysis in a nanocrystalline Ni- Fe alloy after cold rolling along different directions related to the initial fiber and the long axis of grains. The texture evolution has been simulated by the Taylor-type relaxed constraints viscoplastic polycrystal model. The simulations were based on the activity of partial dislocations in correlation with the experimental results of dislocation density determination. The concept of stress-induced shear-coupling is supported and strengthened by both the texture simulations and the experimentally determined evolution of the microstructure parameters. Grain-growth and texture evolution are shown to proceed by the shear-coupling mechanism supported by dislocation activity as long as the grain size is not smaller than about 20 nm.

Dislocation mechanism of grain growth↗
DOE OSTI2017

Correlation Between Structural Parameters and Mechanical Properties of Al5083 Sheets Processed by ECAR

In the paper, structural parameters and mechanical properties of Al5083 alloy sheet during equal channel angular rolling (ECAR) process and their relationship are studied. In order to evaluate the effect of ECAR process, Al5083 strips were subjected to the ECAR process for 1, 2, and 3 passes through the die channel angles 110°, 120°, and 130° at two routes. The effect of the process on the microstructural evolution of samples was investigated by means of x-ray diffraction and EBSD techniques. X-ray pattern has been analyzed using Rietveld method to compute structural parameters, including microstrain, average crystallite size, and dislocation density. The results showed that the dislocation density and microstrain were increased, and crystallite size was decreased during ECAR process. It was found that the behavior of variations in mechanical properties was in accordance with the dislocation density changes. This paper revealed that the increase in the strength of ECARed samples could be attributed to reduction in high-angle grain boundaries and the increase in dislocation density. Moreover, the yield strength estimated from Taylor equation was found in accordance very well with the experimentally measured yield strength of the samples.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Large-Scale Molecular Dynamics Simulation Studies on Deformation of Ni Nanowires: Surface Profile, Defects and Stacking Fault Width Analysis

We report large-scale molecular dynamics simulation deformation studies of Ni nanowire (NW) of size 100 Å (x) × 1000 Å (y) × 100 Å (z) comprising of 925,965 atoms. Surface and internal defects are introduced to study their effect on the surface profile, strength, fracture behavior and deformation mechanisms. Tensile tests have been carried out at a temperature of 10 K and at a strain rate of 10{sup 8} s{sup −1}. Periodic boundary condition is applied along the loading direction (y). Peak strength of 23 GPa is observed in the perfect NW, and the strength decreases with defects. The surface profiles of the deformed NWs show intrusion and extrusion regions corresponding to slip steps with wider valleys in the defect NWs. Several intrinsic and extrinsic parallel stacking faults (SFs) are generated after yielding by slip occurring on {111} planes. The calculated SF widths are in the range of 0.85-2.57 nm in the perfect NW. The dislocations are mainly Shockley partial dislocations of type 1/6 〈112〉, and Schmid’s factor (m) obtained is 0.471. Twinning dislocation of types 1/9 〈221〉 and 1/18 〈172〉 is also observed in the SFs. The density of Shockley partial dislocations is observed to be the maximum in all the NWs.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Molecular Dynamics Simulation Study of Uniaxial Ratcheting Behaviors for Ultrafine-Grained Nanocrystalline Nickel

In this paper, molecular dynamics (MD) simulation-based study of deformation behavior of ultrafine-grained nanocrystalline nickel under asymmetric cyclic loading having stress ratios (R) such as − 0.2, − 0.4 and − 0.6 for different temperatures, viz. 100, 300 and 500 K, has been performed using embedded atom method potential. The predicted ratcheting strain by MD simulation for nanocrystalline Ni varies from 15 to 30%. A significant increase in ratcheting strain has been observed with the increase in temperature. It has been observed that the number of vacancies increases, and the number of clusters decreases with the increase in temperature. Slight reduction in crystallinity is identified at the middle of the each loading cycle from the performed cluster analysis. Zigzag pattern of dislocation density has been observed and leads to the decrease in dislocation density with the increase in temperature. Stress ratio does not show any significant effect on the number of vacancies, clusters and dislocation density on structural evolution during the asymmetric cyclic loading. Slight change in the grain rotation has been observed with the increase in temperature, and there is almost no change in the final texture evolved. From the post-tensile tests, ultimate tensile strength that remains same may be due to constant average dislocation density.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Synergetic Strengthening of Grain Refinement and Texture in Gradient Zircaloy-4 by Surface Mechanical Rolling Treatment

A Zircaloy-4 rod was subjected to surface mechanical rolling treatment (SMRT) to form a gradient structure, and the evolution of the resulting sub-grain-boundary property and texture across the gradient structure was characterized using electron backscattered diffraction. Dual-gradient structures in grain size and orientation were formed; the grain size was refined from several microns at the center to approximately 400 nm at the topmost surface. Texture analysis revealed that the c-axis gradually tilted from a random orientation toward the parallel-to-radial direction on the radial–tangential plane. The SMRT-induced formation of the dual-gradient microstructure is attributed to the formation of gradient distributions of stress and strain, which resulted in various deformation mechanisms (twinning and dislocation) being active at different depths. During the SMRT process, twinning and dislocations were activated to refine the grains. When the dual-gradient microstructure formed, twinning was mainly activated at the subsurface near the matrix, whereas dislocations were activated across the entire gradient. The geometrically necessary dislocation density increased with decreasing depth and then slightly decreased near the surface. The synergetic strengthening of the dual-gradient microstructure resulted in a gradient distribution of the microhardness near the surface. Thus, the Zircaloy-4 rod exhibited a good combination of strength and ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Automatic Determination of the Weak-Beam Condition in Dark Field X-ray Microscopy

Mechanical properties in crystals are strongly correlated to the arrangement of 1D line defects, termed dislocations. Recently, Dark field X-ray Microscopy (DFXM) has emerged as a new tool to image and interpret dislocations within crystals using multidimensional scans. However, the methods required to reconstruct meaningful dislocation information from high-dimensional DFXM scans are still nascent and require significant manual oversight (i.e. supervision). In this work, we present a new relatively unsupervised method that extracts dislocation-specific information (features) from a 3D dataset (x, y, Φ) using Gram-Schmidt orthogonalization to represent the large dataset as an array of 3-component feature vectors for each position, corresponding to the weak-beam conditions and the strong-beam condition. Finally, this method offers key opportunities to significantly reduce dataset size while preserving only the crystallographic information that is important for data reconstruction.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Comparative Studies of Constitutive Properties of nanocrystalline and Bulk Iron During Compressive Deformation

We present a comparative study of the mechanical properties of body-centered cubic nanocrystalline iron (nano-Fe) and microcrystalline iron (micro-Fe) by in situ high-pressure synchrotron X-ray diffraction under triaxial compression. For nano-Fe with a starting high dislocation density of 10{sup 16} m{sup -2}, the peak broadening is almost reversible upon unloading from 8.6 GPa to atmospheric pressure, indicating that no additional dislocations are built up during compressive deformation inside grains, at grain boundaries or twin boundaries. Furthermore, an orientation-dependent surface strain is found to be stored in the surface layer of the bcc nano-Fe, which is in agreement with the core-shell model of the nanocrystals. For micro-Fe, a significant and continuous peak sharpening and the associated work softening were observed after the sample is yielded at pressures above 2.0 GPa, which can be presumably attributed to a pressureinduced dislocation annihilation. This finding/interpretation supports the hypothesis that the annihilation of dislocations is one of the dominant mechanisms underlying the plastic energy dissipation. The determined yield strength of 2.0 GPa for nano-Fe is more than 15 times higher than that for micro-Fe (0.13 GPa), indicating that the nanoscale grain-size reduction is a substantially more effective strengthening mechanism than conventional carbon infusion in iron.

36 MATERIALS SCIENCE↗
DOE OSTI2020

The combined effects of hydrogen and aging condition on the deformation and fracture behavior of a precipitation-hardened nickel-base superalloy

The effect of hydrogen (H) on the deformation behavior of Monel K-500 in various isothermal heat treatment conditions (non-aged, under-aged, peak-aged, and over-aged) was assessed via uniaxial mechanical testing. H-charged and non-charged specimens were strained to failure to facilitate a comparison of ductility, fracture surface morphology, strength, and work hardening behavior. For all examined heat treatment conditions, H charging leads to a significant reduction in ductility, which is accompanied by a consistent change in fracture surface morphology from ductile microvoid coalescence to brittle intergranular fracture. While H charging led to a systematic enhancement in the yield strength of all heat treatments, the three age-hardened conditions exhibited a more than 2-fold increase relative to the non-aged heat treatment. This suggests that H modifies the dislocation–precipitate interactions, which also manifest themselves through changes in work hardening metrics related to the dislocation storage and recovery rates. In particular, the H-charged peak-aged specimen exhibited a significant increase in initial hardening (dislocation storage) rate relative to the H-charged under-aged specimen. Transmission electron microscopy of these samples revealed the onset of widespread dislocation looping in the H-charged peak-aged sample, in addition to the planar slip bands characteristic of the non-charged condition. This result suggests that hydrogen induces the particle shearing-to-looping transition at smaller particle sizes. Possible mechanistic explanations for this observed behavior are presented.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic observation of dual-beam irradiated Fe and Fe-10Cr alloys at 435 °C

The attractive mechanical properties and superior resistance to void-swelling make ferritic/martensitic alloys a promising structural material for advanced nuclear reactors. However, one anomaly that has intrigued researchers for more than 50 years is the proportion of two types of dislocation loops in Fe and Fe-Cr alloys with Burger vectors b=½<111> and b=<100>. Although the possible mechanisms responsible for the presence of <100> loops continue to be the subject of intense modeling studies, there remains incomplete experimental understanding of fundamental irradiation processes in Fe(Cr) alloys. Here, the dose dependence of the irradiation-induced microstructural evolution was examined from 0 to 20 displacement per atom (dpa) in high purity Fe and Fe-10Cr during simultaneous dual-beam (1 MeV Kr + 10 appm He/dpa) irradiation at 435 °C. We experimentally revealed that the mechanism for the formation of <100> loops may not follow the conventional simple dislocation reaction between two 1½<111> loops. Real-time dynamic formation and evolution of defects including black dot loops, loop coarsening, loop decoration, network dislocations, and cavities were demonstrated. Several results indicated that the addition of Cr and He could impede dislocation loop motion. The evolution of the defect size/density and relative fraction of ½<111> vs <100> loops were quantitatively summarized. With increasing dose, ½<111> loops became the dominant type of loop in both materials. Notably, <100> loops were predominantly observed near grain boundaries only for pure Fe, while arrays of nanoscale black dot defects composing the <100> loop strings were observed in plenty in Fe-10Cr.

36 MATERIALS SCIENCE↗