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At least 19 records

Dislocation dynamics in hexagonal close-packed crystals

Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. Furthermore, the results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulk crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.

36 MATERIALS SCIENCE↗

Impact of Compositional Fluctuation on Dislocations in Metamorphic III-V Solar Cells Revealed by Cathodoluminescense Spectrum Imaging

Compositionally graded buffers (CGBs) are essential components of high-efficiency III-V inverted metamorphic solar cells. High-quality CGBs with low defect densities are a requirement for high device efficiencies. In this work we use cathodoluminescence spectrum imaging to investigate the effect of growth conditions on the material properties of AlyGa1-x-yInxAs CGBs with xIn = > 0.30. We find that significant compositional fluctuation exists in these materials, and that it correlates with the distribution of threading dislocations in the CGBs. Threading dislocations collect in regions with large compositional fluctuation, implying that concurrent strain fluctuations in these regions restrict dislocation motion. Thus, the compositional fluctuation leads to elevated threading dislocation densities that degrade CGB quality. We investigate the effectiveness of specific growth conditions at suppressing compositional fluctuation and limiting threading dislocation density, and find that CGBs grown at high temperatures with high Al-content exhibit the lowest defect densities. We also demonstrate that use of a high V/III ratio also suppresses compositional fluctuation and defect density. These materials insights lead directly to the development of metamorphic Ga1-xInxAs solar cells grown on AlyGa1-x-yInxAs CGBs with improved device efficiency.

14 SOLAR ENERGY↗

Radiation tolerance of neutron-irradiated model Fe-Cr-Al alloys

The Fe Cr Al alloy system has the potential to form an important class of enhanced accident-tolerant cladding materials in the nuclear power industry owing to the alloy system's higher oxidation resistance in high-temperature steam environments compared with traditional zirconium-based alloys. However, radiation tolerance of Fe Cr Al alloys has not been fully established. In this study, a series of Fe Cr Al alloys with 10 18 wt % Cr and 2.9 4.9 wt % Al were neutron irradiated at 382 C to 1.8 dpa to investigate the irradiation-induced microstructural and mechanical property evolution as a function of alloy composition. Dislocation loops with Burgers vector of a/2 111 and a 100 were detected and quantified. Results indicate precipitation of Cr-rich is primarily dependent on the bulk chromium composition. Mechanical testing of sub-size-irradiated tensile specimens indicates the hardening response seen after irradiation is dependent on the bulk chromium composition. Furthermore, a structure property relationship was developed; it indicated that the change in yield strength after irradiation is caused by the formation of these radiation-induced defects and is dominated by the large number density of Cr-rich α' precipitates at sufficiently high chromium contents after irradiation.

36 MATERIALS SCIENCE↗

Dual Phase Synergy Enabled Large Elastic Strains of Nanoinclusions in a Dislocation Slip Matrix Composite

Freestanding nanomaterials (such as nanowires, nanoribbons and nanotubes) are known to exhibit ultra-large elastic strains and ultra-high strengths. However, harnessing their superior intrinsic mechanical properties in bulk composites has proven to be difficult. A recent breakthrough has overcome this difficulty by using a martensitic phase transforming matrix, in which ultra-large elastic strains approaching the theoretical limit is achieved in Nb nanowires embedded in the matrix. This discovery, whereas breaking a long-standing challenge, still limits our ability of harnessing the exceptional properties of nanomaterials and developing ultrahigh strength bulk materials to a narrow selection of phase transforming alloy matrices. In this study, we investigated the possibility to harness the intrinsic mechanical properties of nanoinclusions in conventional dislocation slip matrix based on a principle of synergy between the inclusion and the matrix. The small spacing between the densely populated hard and dislocation-impenetrable nanoinclusions departmentalize the plastic matrix into small domains to effectively impede dislocation motion within the matrix, inducing significant strengthening and large local elastic strains of the matrix, which in turn induced large elastic strains in the nanoinclusions. This dual phase synergy is verified in a Ti 3 Sn inclusions/B2-NiTi(Fe) plastic matrix model materials system. The maximum elastic strain of Ti 3 Sn inclusion obtained in the dislocation slip matrix is comparable to that achieved in a phase transforming matrix. As a result, this finding opens new opportunities for the development of high-strength nanocomposites.

42 ENGINEERING↗

Tunable energy landscape of screw dislocation cores by compositional fluctuations in bcc high-entropy alloys from first-principles calculations

The energy landscape of screw dislocation cores plays a central role in dislocation-mediated deformation mechanisms in body-centered cubic (bcc) metals. In bcc high-entropy alloys (HEAs), this energy landscape is modulated by local compositional fluctuations, which has important implications for deformation processes in these materials. Through first-principles calculations, this study investigates high-symmetry screw dislocation core structures in NbTaMoW and NbTaTiHf bcc HEAs. The results show that alloying group IV transition metals lead to large local lattice distortions at dislocation cores, which is demonstrated to be an important factor governing fluctuations in core configurations along a dislocation line. Importantly, group IV elements near the core induce features in the energy landscape that are exclusive for HEAs, specifically lowering the energy of core configurations that are unstable in elemental bcc metals. A combined influence of these chemical effects with crystallographic details enables the activation of glide planes, a feature that has been linked to ductility improvements in bcc HEAs. These findings provide new insights into the atomic-scale mechanisms underlying dislocation mobility in bcc HEAs, offering a pathway for designing materials with tailored mechanical properties.

Borges, Pedro P P O↗

Temperature and composition dependent screw dislocation mobility in austenitic stainless steels from large-scale molecular dynamics

Abstract Extensive molecular dynamics simulations are performed to determine screw dislocation mobility in austenitic Fe 0.7 Ni x Cr 0.3-x stainless steels as a function of temperature ranging from 100 to 1300 K, resolved shear stress from 30 to 140 MPa, and Ni composition from 0.0 to 30.0 at%. These mobility data are fitted to a linear mobility law with a nonzero stress offset, referred to as the threshold stress. We find that both the linear drag coefficient and the threshold stress increase with Ni composition. The drag coefficient increases with temperature, whereas the threshold stress decreases with temperature. Based on these calculations, we determine fitting functions for the linear solute drag coefficient as a function of temperature and composition. The mobility laws determined in this study may serve to inform dislocation dynamics simulations pertinent to dislocation network evolution at elevated temperatures for a wide composition range of austenitic stainless steels.

Chu, Kevin (ORCID:000000031929710X)↗

Dislocation-graphene interactions in Cu/graphene composites and the effect of boundary conditions: a molecular dynamics study

Here, in this paper, systematic molecular dynamics simulations were employed to study dislocation-graphene interactions in Cu/graphene systems using two carefully selected configurations: (i) edge dislocations in the pileup interacting with graphene during nanoindentation and (ii) complex dislocations interacting with graphene in compression of layered nanopillars. The intrinsic and extrinsic size effects were investigated with respect to varying the Cu lamella thickness and pillar sizes, revealing an anomalous extrinsic size effect: the smaller, the weaker. To understand which boundary conditions are physically consistent, both free and periodic graphene were considered. It was seen that edge dislocations in the pileup continuously transmitted across the free graphene through Cu/graphene interfacial sliding and graphene reorientation, whereas transmission was very difficult for periodic graphene as its in-plane deformation was required. In compression of Cu/graphene nanopillars, the strengthening effect of free graphene was found to be less obvious than that of the periodic case, which could be attributed to free graphene edges acting as dislocation sources after the compressed Cu overflowed the graphene sheet from all directions. We therefore conclude that the strengthening effect of periodic graphene inclusions appears to be overestimated, such that free graphene should be more appropriate.

36 MATERIALS SCIENCE↗

Influence of quenching agent on microstructure, properties and thermal stress of SiC{sub p}/2009 composites

15% vol. SiC{sub p}/2009 composites prepared by powder metallurgy were quenched in room temperature water and 20% polyethylene glycol (PEG) solution respectively, then aged naturally. The influence of quenching agent on microstructure, properties and thermal stress of SiC{sub p}/2009 composites were investigated by means of scanning/transmission electron microscope, hardness and tensile test. The results showed that the number of precipitated phase in water quenched composites increased, with much finer in size and more homogeneous in distribution compared with 20% PEG quenched one. Meanwhile, the density of dislocation in composites by water quenching was also much higher. Intergranular corrosion did not occur with the two quenching agents. The 20% PEG quenched composites exhibited slight lower hardness and higher electrical conductivity than that of water quenched one. The two quenched composites showed same level in tensile strength, but the yield strength of water-quenched composites was higher (8 MPa, 3%). The usage of 20% PEG reduced thermal stress and minimized warping deformation of the parts, it is a more suitable quenching agent for SiC{sub p}/2009 composites in engineering application fields. - Highlights: •SiC{sub p}/2009 composites quenched by water and 20% PEG solution were investigated. •Aging precipitation behavior of SiC{sub p}/2009 composites is sensitive to quenchant. •Influence of quenching agent on properties of SiC{sub p}/2009 composites are minimal. •Quenching with 20% PEG reduces thermal stress of SiC{sub p}/2009 composites remarkably. •20% PEG is a more suitable quenching agent for SiC{sub p}/2009 composites than water.

36 MATERIALS SCIENCE↗

Particle interspacing effects on the mechanical behavior of a Fe–TiB 2 metal matrix composite using FFT-based mesoscopic field dislocation mechanics

This paper presents an application to metal matrix composites (MMCs) of an enhanced elasto-viscoplastic Fast Fourier Transform (EVP-FFT) formulation coupled with a phenomenological continuum Mesoscale Field Dislocation Mechanics (MFDM) theory. Contrary to conventional crystal plasticity, which only accounts for plastic flow and hardening induced by statistically stored dislocations (SSDs), MFDM-EVP-FFT also describes the evolution of polarized geometrically necessary dislocation (GND) density and its effect on both plastic flow and hardening. Numerical results for a Fe–TiB 2 MMC made of a ferrite matrix (α-Fe) and elastic ceramic particles (TiB 2 ) are presented. Full-field simulations are performed using synthetic periodic unit cells representative of the MMC, with single-crystalline and polycrystalline matrix, for different particle interspacing distances. A strong dependence of the predicted equivalent stress, cumulated plastic strain and GND density fields with particle interspacing distance is observed, in contrast with conventional crystal plasticity. Correlations between these mechanical fields and microstructural features, and their influence on local and global mechanical behavior are examined for the different MMC microstructures.

42 ENGINEERING↗

On the luminescence of freshly introduced a-screw dislocations in low-resistance GaN

Using scanning electron microscopy in the cathodoluminescence mode, it is shown that straight segments of a-screw dislocations introduced by plastic deformation at room temperature into unintentionally doped low-resistance gallium nitride luminesce in the spectral range 3.1–3.2 eV at 70 K. The spectral composition of dislocation luminescence shows a fine doublet structure with a component width of ∼15 meV and splitting of ∼30 meV, accompanied by LO-phonon replicas. Luminescent screw dislocations move upon exposure to an electron beam and at low temperatures, but retain immobility for a long time without external excitation. Optical transitions involving the quantum-well states of a stacking fault in a split-dislocation core are considered to be the most probable mechanism of the observed phenomenon.

36 MATERIALS SCIENCE↗

Quantifying dislocation-type defects in post irradiation examination via transfer learning

The quantitative analysis of dislocation-type defects in irradiated materials is critical to materials characterization in the nuclear energy industry. The conventional approach of an instrument scientist manually identifying any dislocation defects is both time-consuming and subjective, thereby potentially introducing inconsistencies in the quantification. This work approaches dislocation-type defect identification and segmentation using a standard open-source computer vision model, YOLO11, that leverages transfer learning to create a highly effective dislocation defect quantification tool while using only a minimal number of annotated micrographs for training. This model demonstrates the ability to segment both dislocation lines and loops concurrently in micrographs with high pixel noise levels and on two alloys not represented in the training set. Inference of dislocation defects using transmission electron microscopy on three different irradiated alloys relevant to the nuclear energy industry are examined in this work with widely varying pixel noise levels and with completely unrelated composition and dislocation formations for practical post irradiation examination analysis. Code and models are available at https://github.com/idaholab/PANDA.

36 MATERIALS SCIENCE↗

Analysis of structure and phase composition of rails subjected to differential hardening at different regimes

Differential hardening of rails by compressed air in different regimes is accompanied by formation of morphologically different structure, being formed according to the diffusion mechanism of γ↔α transformation and consisting of grains of lamellar pearlite, free ferrite and grains of ferrite-carbide mixture. By methods of transmission electron microscopy the layer by layer analysis of differentially hardened rails has been carried out, the quantitative parameters of the structure, phase composition and dislocation substructure have been established and their comparison has been made for different regimes of hardening. It has been found that the structure-phase states being formed have gradient character, defined by the hardening regime, direction of study from the surface of rolling and by depth of location of layer under study.

36 MATERIALS SCIENCE↗

Understanding the Effect of Na in Improving the Performance of CuInSe 2 Based Photovoltaics

Cu(In,Ga)Se 2 (CIGS) thin film photovoltaic technology is in the early stages of commercialization with an annual manufacturing capacity over 1 GW and has demonstrated the highest module efficiency of any of the thin film technologies. However there still is a lack of fundamental understanding of the relationship between the material properties and solar cell device operation. It is well known that the incorporation of a small amount of Na into the CIGS film during processing is essential for high efficiency devices. However, there are conflicting explanations for how Na behaves at the atomic scale. This report investigates how Na is incorporated into the CIGS device structure and evaluates the diffusion of Na into CIGS grain boundaries (GBs) and bulk crystallites. Participants: This project was carried out at the Institute of Energy Conversion at the University of Delaware, collaborating with the Rockett group at the University of Illinois Urbana-Champagne. Significant Findings: The significant outcomes of this project for each task include; Task 1.0: Effect of Na in Devices Fabricated on PVD Deposited CIGS; Na diffusion occurs through the Mo back contact via GBs driven by the presence of oxygen; Na reversibly compensates donor defects in CIGS GBs,Task 2.0: Na Incorporation in Single Crystal CIGS; and bulk Na diffusion proceeds rapidly such that grains are Na-saturated immediately following CIGS thin film manufacture. Industry Guidance: The presented results offer interesting concepts for modification of manufacturing processes of CIGS-based PV modules. Possible approaches to improve control of Na uptake and uniformly increase levels in CIGS films are highlighted for processes that employ either soda-lime glass or NaF as the Na source. Concepts include the potential of O 2 or oxidative based treatments of Mo back contacts to improve Na diffusion through the metal film and increase Na uptake into the growing CIGS. This project has also offered fundamental understanding of the behavior of Na in CIGS grains and GBs, particularly the confirmation that CIGS grains will be saturated with Na immediately following manufacture Summary of Results: Most commercially available CIGS modules are fabricated on soda-lime glass coated with Mo as the back electric contact, and Na in the glass diffuses through the Mo layer into the CIGS during film growth. In Task 1 the transport of Na through Mo was evaluated using x-ray photoelectron surface spectroscopy along with diffusion modeling to obtain diffusion coefficients at several temperatures. It was determined that Na diffusion in Mo only occurs along GBs and that oxygen provides an additional driving force to enhance Na transport. Device data revealed that older Mo substrates with a greater amount of surface oxide resulted in slightly higher efficiencies due to enhanced Na incorporation caused by the oxide. This finding shows that Mo substrates could potentially undergo an oxidation treatment prior to CIGS deposition to further improve and control the incorporation of Na. To determine if in-grain Na affects device performance, in Task 1 Na was selectively removed from GBs using heat/rinse cycles. Due to the low temperature of this treatment, Na at GBS remained mobile while diffusion within the bulk was too slow for Na removal from the grain interiors. Changes in electrical properties were evaluated using conductivity and Seebeck coefficient measurements, with both decreasing as Na was removed to reach values similar to Na-free controls samples. This can be explained by the compensation of donor defects by Na, causing an increase in the free carrier concentration. Devices showed a decrease in open-circuit voltage after Na removal confirming that the beneficial effects of GB Na. The findings of this project will provide guidance for rational optimization of Na incorporation procedures in the manufacturing of CIGS solar cells. While it is known that Na segregates at CIGS GBs, the nature and role of Na diffusion into grain interiors was less clear. In Task 2, single crystal CuInSe 2 was used as a model system to represent the grain interiors of CIGS. Crystals processed by two different methods of different compositions and dislocation densities, were evaluated. Diffusion coefficients were obtained at two temperatures after Na diffusion, giving near identical values, ~2x10 11 cm 2 /s and ~6x10 11 cm2/s at 420°C and 480°C, respectively, for each crystal. Characterization confirmed that dislocation densities were too low to significantly impact the effective diffusion coefficient. The Cu-poor crystal had a higher solubility suggesting that Na diffusion is mediated by Cu-vacancies, but was not accompanied by an expected increase in diffusion coefficient. The activation energy for diffusion was similar to values expected for interstitial diffusion, but the large size of Na + ions should result in a solubility that is much lower than what was experimentally measured. A hybrid interstitial-substitutional mechanism is proposed that combines the fast diffusion of interstitial atoms with the high solubility common for substitutional impurities. Lattice diffusion of Na proceeds fast enough that CIGS grain interiors will have Na concentrations near the solubility limit of 1018 cm -3 when manufactured under standard conditions. Na and K treated epitaxial CIS films showed a significant increase in cathodoluminescence emission intensity, indicating a reduction of non-radiative recombination pathways, which is consistent with improvements in CIGS device performance, though the mechanism is not clear. Pathways forward: Despite the success of this project, there are a number of questions remaining related to further the understanding of the chemistry of Na in CIGS films and devices. These include further elucidation of the mechanisms of Na passivation in CIGS GBs, with identification of which defects are involved and confirmation of the possible effects of in-grain Na on device performance. To complete analysis of the cell structure, conformation of the presence and possible chemistries of Na at the CIGS/CdS junction and/or in the front transparent contacts, and its effects on device performance, is needed.

14 SOLAR ENERGY↗

Wall-thickness changes predicted in hollow-drawn tubing

Hollow-tube drawing or tube sinking theory is based on the concept of continuous distribution of dislocations. Material composition, parameter influence, and die-angle are determining factors in derivation of the theoretical model.

Flinn, J. E.↗

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗

Field Dislocation Mechanics for heterogeneous elastic materials: A numerical spectral approach

Spectral methods using Fast Fourier Transform (FFT) algorithms have recently seen a surge in interest in the mechanics of materials community. The present work addresses the critical question of determining accurate local mechanical fields using FFT methods without artificial fluctuations arising from materials and defects induced discontinuities. Precisely, this work introduces a numerical approach based on intrinsic discrete Fourier transforms for the simultaneous treatment of material discontinuities arising from the presence of dislocations and from elastic stiffness heterogeneities. To this end, the elasto-static equations of the field dislocation mechanics theory for periodic heterogeneous materials are numerically solved with FFT in the case of dislocations in proximity of inclusions of varying stiffness. An optimal intrinsic discrete Fourier transform method is sought based on two distinct schemes. A centered finite difference scheme for differential rules are used for numerically solving the Poisson-type equation in the Fourier space, while centered finite differences on a rotated grid is chosen for the computation of the modified Fourier–Green’s operator associated with the Lippmann–Schwinger-type equation. By comparing different methods with analytical solutions for an edge dislocation in a composite material, it is found that the present spectral method is accurate, devoid of any numerical oscillation, and efficient even for an infinite phase elastic contrast like a hole embedded in a matrix containing a dislocation. The present FFT method is then used to simulate physical cases such as the elastic fields of dislocation dipoles located near the matrix/inclusion interface in a 2D composite material and the ones due to dislocation loop distributions surrounding cubic inclusions in 3D composite material. In these configurations, the spectral method allows investigating accurately the elastic interactions and image stresses due to dislocation fields in the presence of elastic inhomogeneities.

36 MATERIALS SCIENCE↗

Effect of in-situ (TiC-TiB2) reinforcement on aging and mechanical behavior of AZ91 magnesium matrix composite

Highlights: • Effect of TiC-TiB{sub 2} particles on precipitation behavior of in-situ composite was studied. • The age-hardening rate of in-situ composites is faster than that of alloy. • Faster age hardening rate is due to the presence of high dislocation density in composite. • Post aging treatment improved the mechanical properties of both base and composite. - Abstract: In the present work, influence of in-situ TiC-TiB{sub 2} reinforcement on age hardening behavior and mechanical properties of TiC-TiB{sub 2}/AZ91 composite was investigated. The base and in-situ composite materials were solution treated at 400 °C for 24 h and then aged at different temperatures up to 100 h. The kinetics of age hardening results revealed that the addition of in-situ TiC-TiB{sub 2} reinforcement increase the age hardening kinetics of the composite as compared to AZ91 magnesium alloy. The improvement in age hardening kinetics is attributed to the presence of high dislocation density resulted from the mismatch of coefficients of thermal expansion between in-situ TiC-TiB{sub 2} reinforcement and magnesium matrix. The precipitation behavior of Mg{sub 17}Al{sub 12} phase in both AZ91 alloy and TiC-TiB{sub 2}/AZ91 composites were established. After age hardening, base and in-situ composite materials show significant improvement in ultimate tensile strength by 47.72% and 66.49% respectively as compared with the base monolithic alloy. The enhancement of mechanical properties in the base and in-situ composites is explained in detail by analyzing their fractographs and microstructures.

36 MATERIALS SCIENCE↗

Guided Optimization of Phase-Unstable III–V Compositionally Graded Buffers by Cathodoluminescence Spectrum Imaging

Compositionally graded buffers (CGBs) are essential components of high-efficiency III-V inverted metamorphic solar cells, and high-quality CGBs with low defect densities are a requirement for high device efficiencies. Here, we use plan-view and cross-sectional cathodoluminescence spectrum imaging (CLSI) to investigate the effect of growth conditions on the microstructure of Al y Ga 1-x-y In x AS CGBs with x In > 0.30. CLSI reveals significant compositional fluctuation in these materials that correlates with the distribution of threading dislocations in the CGBs. Threading dislocations are observed to collect in regions between abrupt transitions in emission energy, implying that concomitant strain fluctuations in these regions restrict dislocation motion. Thus, the compositional fluctuation leads to elevated threading dislocation densities that degrade CGB quality. We also correlate compositional fluctuation in the CGB with compositional fluctuation in subsequently grown device layers. The effectiveness of specific growth conditions at suppressing compositional fluctuation and limiting threading dislocation density is evaluated. CGBs grown at high temperatures with high Al content exhibit the lowest defect densities. The use of a high V/III ratio suppresses compositional fluctuation and defect density. In conclusion, these insights lead directly to improvements in the efficiency of metamorphic Ga 1-x In x As solar cells grown on AlyGa 1-x-y In x As CGBs.

14 SOLAR ENERGY↗