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At least 271 records · Page 15
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Linking electronic structure calculations to generalized stacking fault energies in multicomponent alloys

Abstract The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in multicomponent alloys. We introduce the notion of a “configurationally-resolved planar fault” (CRPF) energy and extend the cluster expansion method from alloy theory to express the CRPF as a function of chemical occupation variables of sites surrounding the fault. We apply the approach to explore the composition and temperature dependence of the unstable stacking fault energy (USF) in binary Mo–Nb alloys. First-principles calculations are used to parameterize a formation energy and CRPF cluster expansion. Monte Carlo simulations show that the distribution of USF energies is significantly affected by chemical composition and temperature. The formalism is broadly applicable to arbitrary crystal structures and alloy chemistries and will enable the development of rigorous models for deformation mechanisms in high-entropy alloys.

Natarajan, Anirudh Raju (ORCID:0000000202529480)↗
DOE OSTI2024

Unlocking Electrostrain in Plastically Deformed Barium Titanate

Achieving substantial electrostrain alongside a large effective piezoelectric strain coefficient (d 33 *) in piezoelectric materials remains a formidable challenge for advanced actuator applications. Here, in this work, a straightforward approach to enhance these properties by strategically designing the domain structure and controlling the domain switching through the introduction of arrays of ordered {100}<100> dislocations is proposed. This dislocation engineering yields an intrinsic lock-in steady–state electrostrain of 0.69% at a low field of 10 kV cm -1 without external stress and an output strain energy density of 5.24 J cm -3 in single-crystal BaTiO 3 , outperforming the benchmark piezoceramics and relaxor ferroelectric single-crystals. Additionally, applying a compression stress of 6 MPa fully unlocks electrostrains exceeding 1%, yielding a remarkable d 33 * value over 10 000 pm V -1 and achieving a record-high strain energy density of 11.67 J cm -3 . Optical and transmission electron microscopy, paired with laboratory and synchrotron X-ray diffraction, is employed to rationalize the observed electrostrain. Phase-field simulations further elucidate the impact of charged dislocations on domain nucleation and domain switching. These findings present an effective and sustainable strategy for developing high-performance, lead-free piezoelectric materials without the need for additional chemical elements, offering immense potential for actuator technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2020

In-situ observation of nano-oxide and defect evolution in 14YWT alloys

Nanostructured ferritic alloys (NFAs) are considered as candidates for structural components in advanced nuclear reactors due to their excellent radiation resistance as a result of a high density of nano-oxides (NOs) in the microstructure. Therefore, gaining an understanding on the stability of NOs under irradiation is crucial. In this study, we have investigated the evolution of defects and NOs in 14YWT NFAs under in-situ Kr ion irradiation at room temperature (RT) and 450°C up to 10 dpa. It has been found that irradiations at 450°C do not create any changes in the NOs, similar to the bulk irradiations. On the other hand, elemental mapping indicates that NOs dissolve mostly after 10 dpa irradiations at RT. Thus, while defects are both annihilated and pinned by NOs at low doses (before the dissolution of NOs), glissile loops start to escape to the foil surface at high doses (after the dissolution of NOs), justifying the significantly low fraction of (111) loops compared to the literature values. Furthermore, high resolution transmission electron microscopy analysis has shown that the NOs are mostly coherent Y 2 Ti 2 O 7 particles with pyrochlore crystal structure after both RT and 450°C irradiations, similar to those observed before irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Formation of hierarchically structured martensites in pure iron with ultrahigh strength and stiffness

Strong steels are primarily fabricated by introducing spatial obstacles (e.g., stacking faults and precipitates) that inhibit dislocation slips under stress to achieve high strength. However, for most low-carbon steels, such obstacles are difficult to form mainly because the martensitic transition is kinetically unfavorable by conventional methods, which precludes the attainment of high-strength materials in these steels with low solute contents. Here, we report an innovative high-pressure preparation of martensitic pure Fe with involving nano-effect, which leads to the formation of ultrastrong bulk iron with exceptionally high yield strength, ultimate strength, and hardness of 2.9 GPa, 3.7 GPa, and 9.0 GPa, respectively, exceeding those of high-speed steels. Such extraordinary mechanical properties are closely attributed to its high-density martensites with unique multiscale hierarchical structures formed due to complex phase transitions under pressure.

Science & Technology - Other Topics↗
DOE OSTI2026

Elucidating microstructural evolution and hardness variation across friction self-piercing riveted Al-7055 using synchrotron X-ray scattering and advanced microscopy techniques

Friction self-piercing riveting (FSPR) is a unique hybrid joining technique that combines the advantages of mechanical interlocking, frictional heat, and solid-state joining (if metallurgically compatible) to produce crack free joints in high strength and/or low-ductility alloys at room temperature. Here, in the current study, Al-7055 sheets were joined using FSPR for lightweight automotive applications and significant microhardness variations were observed across the joint cross-section. A detailed microstructural characterization at multiple length scales was carried out using advanced electron microscopy and X-ray scattering techniques to provide a fundamental understanding of the process-structure-property relationships. The relative contributions of microstructural characteristics at various length scales (i.e., grain size, dislocation density, solute concentration, precipitate nature) to strengthening were estimated using existent formulations (i.e., Hall-Petch, Taylor, precipitate bypass/shear equations) and correlated to the observed microhardness values across different regions. Small-angle X-ray scattering and scanning transmission electron microscopy revealed significant changes in the size and volume fraction of precipitate species, i.e., GP-I Zones, η′, and Mg/Zn solute co-clusters, depending on the process region. It was observed that the dissolution of the small η′/GP-I zones (T ∼ 150–200 °C) in the heat-affected zone were the key reason for the hardness drop. Further, it was shown that solid-solution, dislocation, grain size and solute co-cluster strengthening played a key role in the thermo-mechanically affected zone and grain-refined zone (GRZ). Finally, these observations were leveraged along with the Zener-Holloman relationship and grain size in the GRZ to estimate the peak joining temperature of the GRZ (∼ 350 °C) near the steel rivet.

aluminum 7xxx alloy↗
DOE OSTI2025

Microstructurally Strained Pyrochlore–Perovskite Biphasic Electrocatalysts for the Oxygen Evolution Reaction

Efficiency of water splitting for hydrogen production is often limited by the sluggish kinetics of multiple electronic transfers required in the heterogeneous oxygen evolution reaction (OER). Catalyst design for reducing the high OER overpotential remains a major scientific challenge. Lattice-strain engineering, a method for tuning the electronic structure and surface geometric configuration of active sites, may greatly affect the interaction between adsorbates and catalytic surfaces for high activity and stability. Here, in this study, we present the synthesis of biphasic oxides of YPrSrRuMnO x , which consists of distinct phases of Y 2 Ru 2 O 7 pyrochlore and (Pr 0.7 Sr 0.3 )MnO 3 perovskite, and the development of a suitable analytical approach to study the strain–catalytic property relationship. Linear sweep voltammetry results reveal that the biphasic oxide exhibits approximately 3.1 times greater mass activity and 2.4 times larger turnover frequency (TOF) than single-phase Y 2 Ru 2 O 7 in the 0.1 M HClO 4 electrolyte. The biphasic catalyst is also about 3 times more stable than the single-phase oxide under acidic conditions. X-ray photoelectron spectroscopy, nitrogen isotherm, and electrochemical surface area analyses indicate that the oxidation state, specific surface area, and electrochemical surface area do not cause enough difference in the observed enhancement of OER performance. We examined the effects of microstrain on electrocatalysis, originating from lattice mismatch between different phases, using three different structural models. Specifically, we compared the Williamson–Hall method, standard stress–strain analysis, and Rietveld refinement in analyzing the structure–property relationship. Strain mapping using geometric phase analysis (GPA) further revealed significant microstrain and lattice dislocations localized near phase boundaries in the biphasic oxide, in contrast to the uniform strain in single-phase materials. The results reveal that the increased microstrain correlates well with the improved OER performance, as the biphasic oxide catalyst exhibits 2–3 times greater microstrain than Y 2 Ru 2 O 7 pyrochlore.

electrocatalysts↗
DOE OSTI2026

Quantifying the dislocation content of atomically resolved grain boundary line defects using the Nye tensor

The Nye tensor, which quantifies the density of Burgers vector for a given dislocation line direction, can be effectively used to characterize dislocation content in bulk crystals from atomic-resolution transmission electron microscopy images. The Nye tensor can be calculated from these images, in part because the reference state is simply defined by the lattice of the perfect crystal. The application of the Nye tensor to interfacial line defects, for which the natural reference state is the dichromatic pattern of the two grains in their reference orientation, poses additional challenges. In this work, we present a method that employs the Nye tensor to characterize the edge dislocation content of line defects at grain boundaries from atomic-resolution images. This approach enables us to rapidly characterize all edge dislocation content along a grain boundary. Additionally, the Nye tensor provides information about line defect core structure. Finally, we demonstrate this method on two exemplar defects: a twin boundary disconnection and a facet junction in face-centered cubic Au.

Crystallographic defects↗
DOE OSTI2026

Tensile creep properties of NbTaTi and NbTaTiV refractory complex concentrated alloys

Refractory complex concentrated alloys (RCCAs) have emerged as promising candidates for high-temperature structural applications due to their high melting points and potential for exceptional strength, whereas their creep properties remain relatively underexplored. Here, we investigate the tensile creep behavior of NbTaTi and NbTaTiV in high vacuum to elucidate the influence of alloying on creep mechanisms. NbTaTiV exhibits higher creep resistance than NbTaTi, which is attributed to V-induced edge-dislocation-glide-controlled deformation. Microstructural analysis reveals the formation of Ti- and interstitial impurity-rich secondary phases during creep, which enhances the creep resistance without significant embrittlement. Stress exponents (∼3) and activation energies (∼those for vacancy diffusion) align with thermally activated dislocation glide-controlled creep. Despite NbTaTiV surpassing Ni-based superalloys in yield strength at elevated temperatures, its single-phase BCC structure limits creep resistance under engineering-relevant conditions, highlighting the necessity of deliberate secondary phase design to achieve competitive high-temperature performance.

Complex concentrated alloys↗
DOE OSTI2020

Multi-scale microstructural investigation of a laser 3D printed Ni-based superalloy

The heterogeneous microstructure of a laser 3D printed Ni-based superalloy was examined at multiple length scales. The sub-millimeter-sized columnar crystal grains are composed of micron-sized cellular colonies. The crystal grains grow in epitaxy with the substrate under the large temperature gradient and high cooling rate. The cell boundaries, decorated with γ/γ' eutectics, μ-phase precipitates and high density of dislocations, show enrichment of γ' forming elements and low-angle misorientations. Dislocations trapped in the intra-cellular regions are characterized as statistically stored dislocations with no detectable contribution to lattice curvature, and are the results of the interaction between dislocations and γ' precipitates.

36 MATERIALS SCIENCE↗
DOE OSTI2024

A spatially-resolved model of neutron-irradiated tungsten coupling stochastic cluster dynamics and finite deformation plasticity

Structural materials used in nuclear reactors face severe degradation in mechanical properties, such as hardening and embrittlement. At the microscopic scale, this occurs due to creation and accumulation of irradiation-induced defects and their interaction with system dislocations. Although techniques exist which can model evolution of irradiation defects, for instance kinetic transport theory-based models, their interaction with mechanical deformation of the bulk material has not been investigated extensively. In this work, we demonstrate a novel spatially-resolved multiscale coupling between microscopic irradiation defect evolution, modeled using Stochastic Cluster Dynamics (SCD) and macroscopic mechanical deformation modeled using a finite-deformation plasticity model. SCD is used to determine the statistically averaged defect cluster spacing, dependent on operating conditions such as irradiation dose and temperature. This acts as an initial condition that governs the critical resolved shear stress of dislocation glide in the macroscopic plasticity model. This framework is used to predict mechanical behavior in post-mortem test of irradiated Tungsten samples, which has found its importance as structural material used in nuclear reactors. The results obtained using the coupled approach are in good agreement with experimental data of uniaxial tension tests. The model is able to capture the effect of temperature and irradiation dose on the material hardening. Two methods are proposed to estimate hardness – using Tabor's Law relating uniaxial yield stress to hardness and from flat-punch simulations. The results are in reasonable agreement with hardness data from micro-indentation experiments of irradiated Tungsten samples. Finally, the model is also able to reveal microstructural details such as spatial variation in defect density and local stress.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2023

Insights into factors that affect non-Arrhenius migration of a simulated incoherent Σ3 grain boundary

Non-Arrhenius grain boundary migration, sometimes referred to as antithermal migration where temperature and GB velocity values are inversely related to each other, is examined in an incoherent twin Σ3 [111] 60° (11 8 5) nickel grain boundary. Molecular dynamics is used to simulate migration and examine the effect of various factors on the migration, including interatomic potential, system size, driving force, and variation of atomic grain boundary structure. A classical model for grain boundary migration, in its unsimplified form, is used to analyze the results. The grain boundaries exhibit migration mechanisms with very low apparent barrier heights to migration. As a result, the boundaries migrate quickly but exhibit a velocity saturation similar to that of dislocations. Furthermore, the various interatomic potentials exhibit different migration velocities, but their similarities suggest they all predict similar overall behaviors of migration. The variation of atomic structure in the same incoherent twin grain boundary leads to diverse behaviors with barrier heights that vary from non-Arrhenius to Arrhenius migration. Facet nucleation is confirmed not to be a requirement for this boundary based on an examination of simulation cell size; however, the presence and/or interaction between numerous facets does suggest a slowing and increased barrier height to migration for larger boundaries.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Bifunctional nanoprecipitates strengthen and ductilize a medium-entropy alloy

Single-phase high- and medium-entropy alloys with face-centred cubic (fcc) structure can exhibit high tensile ductility and excellent toughness, but their room-temperature strengths are low. Dislocation obstacles such as grain boundaries, twin boundaries, solute atoms and precipitates can increase strength. However, with few exceptions, such obstacles tend to decrease ductility. Interestingly, precipitates can also hinder phase transformations. Here, using a model, precipitate-strengthened, Fe–Ni–Al–Ti medium-entropy alloy, we demonstrate a strategy that combines these dual functions in a single alloy. The nanoprecipitates in our alloy, in addition to providing conventional strengthening of the matrix, also modulate its transformation from fcc-austenite to body-centred cubic (bcc) martensite, constraining it to remain as metastable fcc after quenching through the transformation temperature. During subsequent tensile testing, the matrix progressively transforms to bcc-martensite, enabling substantial increases in strength, work hardening and ductility. This use of nanoprecipitates exploits synergies between precipitation strengthening and transformation-induced plasticity, resulting in simultaneous enhancement of tensile strength and uniform elongation. Further, our findings demonstrate how synergistic deformation mechanisms can be deliberately activated, exactly when needed, by altering precipitate characteristics (such as size, spacing, and so on), along with the chemical driving force for phase transformation, to optimize strength and ductility.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Control of monodomain polymer-stabilized cuboidal nanocrystals of chiral nematics by confinement.

Liquid crystals are important components of optical technologies. Cuboidal crystals consisting of chiral liquid crystals-the so-called blue phases (BPs), are of particular interest due to their crystalline structures and fast response times, but it is critical that control be gained over their phase behavior as well as the underlying dislocations and grain boundaries that arise in such systems. Blue phases exhibit cubic crystalline symmetries with lattice parameters in the 100 nm range and a network of disclination lines that can be polymerized to widen the range of temperatures over which they occur. Here, we introduce the concept of strain-controlled polymerization of BPs under confinement, which enables formation of strain-correlated stabilized morphologies that, under some circumstances, can adopt perfect single-crystal monodomain structures and undergo reversible crystal-to-crystal transformations, even if their disclination lines are polymerized. We have used super-resolution laser confocal microscopy to reveal the periodic structure and the lattice planes of the strain and polymerization stabilized BPs in 3D real space. Our experimental observations are supported and interpreted by relying on theory and computational simulations in terms of a free energy functional for a tensorial order parameter. Simulations are used to determine the orientation of the lattice planes unambiguously. The findings presented here offer opportunities for engineering optical devices based on single-crystal, polymer-stabilized BPs whose inherent liquid nature, fast dynamics, and long-range crystalline order can be fully exploited.

confinement↗
DOE OSTI2023

Unveiling the complexity of nanodiamond structures

Understanding nanodiamond structures is of great scientific and practical interest. It has been a long-standing challenge to unravel the complexity underlying nanodiamond structures and to resolve the controversies surrounding their polymorphic forms. Here, we use transmission electron microscopy with high-resolution imaging, electron diffraction, multislice simulations, and other supplementary techniques to study the impacts of small sizes and defects on cubic diamond nanostructures. The experimental results show that common cubic diamond nanoparticles display the (200) forbidden reflections in their electron diffraction patterns, which makes them indistinguishable from new diamond (n-diamond). The multislice simulations demonstrate that cubic nanodiamonds smaller than 5 nm can present the d -spacing at 1.78 Å corresponding to the (200) forbidden reflections, and the relative intensity of these reflections increases as the particle size decreases. Our simulation results also reveal that defects, such as surface distortions, internal dislocations, and grain boundaries can also make the (200) forbidden reflections visible. These findings provide valuable insights into the diamond structural complexity at nanoscale, the impact of defects on nanodiamond structures, and the discovery of novel diamond structures.

36 MATERIALS SCIENCE↗
DOE OSTI2021

On the origin of internal obstacles to dislocation glide in single-phase NiFe random alloys

Over the past decade, a new class of unconventional alloys, where several constitutive elements are presented in close to equal concentrations, is considered as promising structural materials in many applications. Properties and behavior of many concentrated solid solution alloys (CSSAs) under different conditions, including mechanical loading, differs from that of conventional alloys and has been the subject of intensive studies by different techniques. A key feature of these materials is that there is no clear distinction between solute and solvent species of atoms, which is the conventional approach to considering dislocation motion in alloys. To understand this regime, we have recently reported on the glide of a screw dislocation glide in a simple equiatomic NiFe alloy and reported the two-mode character. At low applied stress, the dislocation motion is similar to a glide through a field of obstacles. In this work, we report the results of a detailed study on the nature of these internal obstacles. We demonstrate that these are not conventional localized “obstacles” but is the result of significantly different energies of instantaneous dislocation configurations over the alloy bulk. The strong pinning positions are associated with composition changes in the partial dislocation cores, while observing no significant composition changes along the stacking faults. Local energies can vary significantly, as demonstrated using simulations of short-periodicity dislocation lines. Therefore, the critical stress to move a dislocation under such conditions is not a constant Peierls stress but represents a wide spectrum of barriers between different non-straight valleys that the dislocation line accommodates in the bulk at particular stress/strain conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Using electron channeling contrast imaging to inform and improve the growth of high-efficiency GaAs solar cells on nanopatterned GaAs substrates

Patterned substrates provide opportunities for reducing the cost of high-efficiency III-V devices by incorporating mechanically weak layers beneficial for substrate reuse (e.g. by spalling). In this work, the functionality of electron channeling contrast imaging (ECCI) as a tool to efficiently understand and mitigate defect formation is exemplified by developing a process in which high-quality III-V material can be grown on nanopatterned GaAs substrates. Reactive ion etching used in the patterning process was found to damage the GaAs substrate surface, leading to the formation of stacking faults in the epitaxial material as observed by ECCI. Etching the patterned substrates in a 1 NH4OH: 1 H2O2: 50 DI H2O solution for 10 s prior to growth removed the substrate surface damage and stacking faults were no longer present. Growth of solar cell device structures initially produced samples with many macroscale flaws creating shunts in the devices, which complicated the assessment of material quality by device measurements. However, ECCI revealed that the epitaxial material surrounding macroscale flaws was free from any crystallographic defects such as stacking faults and threading dislocations. With this knowledge, we focused on refining the patterning process to eliminate the macroscale flaws. Solar cells were then grown on the improved nanopatterned substrates and exhibited device structures with defect densities less than 5 x 105 cm -2 and average conversion efficiency of 24.8%, nearly identical to devices grown on unpatterned epi-ready substrates (25.0%).

14 SOLAR ENERGY↗
DOE OSTI2024

A strong fracture-resistant high-entropy alloy with nano-bridged honeycomb microstructure intrinsically toughened by 3D-printing

Strengthening materials via conventional “top-down” processes generally involves restricting dislocation movement by precipitation or grain refinement, which invariably restricts the movement of dislocations away from, or towards, a crack tip, thereby severely compromising their fracture resistance. In the present study, a high-entropy alloy Al0.5CrCoFeNi is produced by the laser powder-bed fusion process, a “bottom-up” additive manufacturing process similar to how nature builds structures, with the microstructure resembling a nano-bridged honeycomb structure consisting of a face-centered cubic (fcc) matrix and an interwoven hexagonal net of an ordered body-centered cubic B2 phase. While the B2 phase, combined with high-dislocation density and solid-solution strengthening, provides strength to the material, the nano-bridges of dislocations connecting the fcc cells, i.e., the channels between the B2 phase on the cell boundaries, provide highways for dislocation movement away from the crack tip. Consequently, the nature-inspired microstructure imparts the material with an excellent combination of strength and toughness.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Mechanistic Insights into Defect-Mediated Crystallization Revealed by Lattice Strain Evolution

Structural defects and lattice strain are intrinsic to many crystalline materials, yet their roles in controlling chemical reaction mechanisms and directing crystallization pathways remain poorly understood. Here, in this study, we revealed the three-dimensional evolution of strain and dislocation defects at the nanoscale during the growth of heterogeneously nucleated barite (BaSO 4 ) and calcite (CaCO 3 ) crystals by using coherent X-ray scattering, electron microscopy, and molecular simulations. Unlike barite, which formed with minimal internal strain, calcite developed dislocation defects and exhibited spatially varying strain that increased during growth. During growth in Sr-rich solutions, calcite likely incorporates Sr 2+ into the defects, which further modulates the local lattice structure and increases both the compressive and tensile strain. These findings suggest that calcite crystallization was likely dominated by attachment of precursor phases, which gave rise to defect-enriched domain structures not predicted by classical growth models. By linking defect formation to ion incorporation and growth dynamics, this work provides fundamental insight into how lattice-level strain heterogeneity governs the chemical reactivity of ionic crystals.

Bragg coherent diffractive imaging↗