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At least 667 records · Page 37
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Effect of Eu/Ca ratio on the crystalline phase, morphology and luminescent properties of Ca2-1.5xEux(MoO4)2 (0 ≤ x ≤ 4/3) ceramics phosphors

Highlights: • Novel Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} red phosphors have been proposed and fabricated. • The correlations between the microstructure and PL have been investigated. • This work may provide a guidance to design for molybdate phosphors. - Abstract: A series of Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} (0 ≤ x ≤ 4/3) phosphors have been fabricated by a traditional solid-state reaction. The correlations between the crystal structure, luminescent properties and surface morphologies with the chemical composition of the as-fabricated Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} crystals have been investigated in detail. The results show that the Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} (0 ≤ x ≤ 1.3) phosphors possess tetragonal phase, whereas the obtained Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} (x = 4/3) (i.e. Eu{sub 2}(MoO{sub 4}){sub 3}) phosphor exhibits monoclinic phase. The morphologies of crystals change gradually from quasi sphericity to tetragonal bipyramid owing to the preferential growth along c-axis induced by Eu{sup 3+} ions. The photoluminescence spectra reveal that the intensities of the characteristic emission and excitation peaks initially increase and then decrease with increasing x, given the maximum at x = 1/3. Our results indicate that the difference in the charge, electronegativity, as well as ionic radius between Ca{sup 2+} ions and Eu{sup 3+} ions lead to the variation of crystal symmetry, crystal phase, surface morphologies and luminescence of the final Ca{sub 2-1.5x}Eu{sub x}(MoO{sub 4}){sub 2} crystals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

MEUMAPPS (Microstructure Evolution Using Massively Parallel Phase-field Simulations)

The software “MEUMAPPS” is a h high-performance computing code used to simulate microstructure evolution associated with diffusional solid-state transformations in structural alloys. Understanding microstructure evolution during thermo-mechanical processing of structural alloys is the first step towards designing and processing alloys for specific applications by meeting property requirements demanded by the application. In this instance, the code is an important component in predicting processing-structure linkages during additive manufacturing of structural alloys as a function of processing parameters and alloy composition used in an additive manufacturing process. The code provides a detailed three-dimensional distribution of different types of phases / constituents and their morphologies, as well as the compositions of these phases that make up the microstructure. The microstructure is simulated by solving the governing partial differential equations using a Fourier Spectral Method.

Radhakrishnan, Balasubram↗
DOE OSTI2012

Reticulated Organic Photovoltaics

This paper shows how the self-assembled interlocking of two nanostructured materials can lead to increased photovoltaic performance. A detailed picture of the reticulated 6-DBTTC/C{sub 60} organic photovoltaic (OPV) heterojunction, which produces devices approaching the theoretical maximum for these materials, is presented from near edge X-ray absorption spectroscopy (NEXAFS), X-ray photoelectron spectroscopy (XPS), Grazing Incidence X-ray diffraction (GIXD) and transmission electron microscopy (TEM). The complementary suite of techniques shows how self-assembly can be exploited to engineer the interface and morphology between the cables of donor (6-DBTTC) material and a polycrystalline acceptor (C{sub 60}) to create an interpenetrating network of pure phases expected to be optimal for OPV device design. Moreover, we find that there is also a structural and electronic interaction between the two materials at the molecular interface. The data show how molecular self-assembly can facilitate 3-D nanostructured photovoltaic cells that are made with the simplicity and control of bilayer device fabrication. The significant improvement in photovoltaic performance of the reticulated heterojunction over the flat analog highlights the potential of these strategies to improve the efficiency of organic solar cells.

14 SOLAR ENERGY↗
DOE OSTI2017

Rafting and elastoplastic deformation of superalloys studied by neutron diffraction

The rafting of monocrystalline Ni- and Co-based superalloys has been studied by neutron diffractometry. Lattice parameter misfit values and the difference in phase stiffnesses at room temperature, 650 °C, and 900 °C are presented. These microstructural parameters should assist in refining computer models that aim to predict precipitate evolution in superalloys and aid future alloy design. The nature of rafting is shown experimentally to be dependent upon the lattice parameter misfit. The 900 °C yield strength of the γ-phase of the Co-based superalloy with a rafted microstructure occurs at ~100 MPa, when loaded at a low strain rate.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Integrated Multiscale Model for Design of Robust 3D Solid-state Lithium Batteries

In FY23, we successfully established the multiscale modeling framework for probing the effects of materials microstructure on cell performance of 3D solid-state batteries. The framework covers physicochemical processes co-evolving at the atomistic and microstructure scales. Our simulations revealed the mechanism of initial interfacial degradation, formation of secondary phases, and the structure-property relationship for ion transport and mechanical stability at the interface. In addition, we also established the microstructure-performance relationships by performing sensitivity tests of various microstructure features and extracting their impact on cell performance during charge-discharge cycles. We have successfully applied our multiscale, multiphysics modeling capability to common electrode and electrolyte materials that are of interests to VTO and the experimental teams within the US-Germany collaboration. The insights we obtained from these simulations provide valuable design principles to optimize materials properties for advanced 3D solid-state batteries.

25 ENERGY STORAGE↗
DOE OSTI2013

Yield asymmetry design of magnesium alloys by integrated computational materials engineering

Deformation asymmetry of magnesium alloys is an important factor on machine design in the automobile industry. Represented by the ratio of compressive yield stress (CYS) against tensile yield stress (TYS), deformation asymmetry is strongly related to texture and grain size. A polycrystalline viscoplasticity model, modified intermediate Φ-model, is used to predict the deformation behavior of magnesium alloys with different grain sizes. Validated with experimental results, integrated computational materials engineering is applied to find out the route in achieving desired asymmetry via thermomechanical processing. For example, CYS/TYS in rolled texture is smaller than 1 under different loading directions. In other textures, such as extruded texture, CYS/TYS is large along the normal direction. Starting from rolled texture, asymmetry will increase to close to 1 along the rolling direction after being compressed to a strain of 0.2. Our modified Φ-model also shows that grain refinement increases CYS/TYS. Along with texture control, grain refinement also can optimize the yield asymmetry. After the grain size decreases to a critical value, CYS/TYS reaches to 1 because CYS increases much faster than TYS. By tailoring the microstructure using texture control and grain refinement, it is achievable to optimize yield asymmetry in wrought magnesium alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2026

A meshing framework for digital twins for extrusion based additive manufacturing

Additive manufacturing (AM) allows for manufacturing of complex three-dimensional geometries not typically realizable with standard manufacturing practices. The internal microstructure of AM components has a significant impact on mechanical, vibrational, and shock properties and permits richer design space when this is controllable. Due to complex interactions of internal geometry of an extrusion-based AM component, it is common practice to assume homogeneous behavior or to perform characterization testing on specific toolpath configurations. To avoid testing or material waste, it is necessary to develop a consistently accurate numerical simulation framework with relevant boundary value problems that can handle the complicated geometry of internal material microstructure present in AM components. Herein, a framework is proposed to directly create computational meshes suitable for finite element analysis (FEA) of the fine-scale features generated from extrusion-based AM tool paths to maintain a strong process–structure–property-performance linkage. This mesh can be manually or automatically analyzed using standard FEA simulations such as quasi-static preloading or modal analysis. The framework allows an in-silico assessment of a target AM geometry where fine-scale features greatly impact quantities of design interest such as in soft elastomeric lattices where toolpath infill can greatly influence the self-contact of a structure in compression, which we use as a motivating exemplar. This approach greatly reduces both time and resource waste present in traditional build and test design cycles for non-intuitive design spaces, and acts as a tool for use in the production of a key component of a digital twin, a mesh suitable for finite element analysis. In conclusion, it also further allows for the exploration of toolpath infill to optimize component properties beyond simple linear properties such as density and stiffness.

Additive manufacturing↗
DOE OSTI2016

Microstructure and partitioning behavior characteristics in low carbon steels treated by hot-rolling direct quenching and dynamical partitioning processes

In this work, a new process and composition design are proposed for “quenching and partitioning” or Q&P treatment. Three low carbon steels were treated by hot-rolling direct quenching and dynamical partitioning processes (DQ&P). The effects of proeutectoid ferrite and carbon concentration on microstructure evolution and mechanical properties were investigated. The present work obtained DQ&P prototype steels with good mechanical properties and established a new notion on compositions for Q&P processing. Microstructures were characterized by means of electro probe microanalyzer (EPMA), scanning electron microscopy (SEM), electron backscatter diffraction (EBSD), transmission electron microscopy (TEM) and X-ray diffraction (XRD), especially the morphology and size of retained austenite. Mechanical properties were measured by uniaxial tensile tests. The results indicated that introducing proeutectoid ferrite can increase the volume fraction of retained austenite and thus improve mechanical properties. TEM observation showed that retained austenite included the film-like inter-lath austenite and blocky austenite located in martensite/ferrite interfaces or surrounded by ferrites. It was interesting that when the carbon concentration is as low as ~ 0.078%, the film-like inter-lath untransformed austenite cannot be stabilized to room temperature and almost all of them transformed into twin martensite. The blocky retained austenite strengthened the interfaces and transformed into twin martensite during the tensile deformation process. The PSEs of specimens all exceeded 20 GPa.%. - Highlights: •This study focused on a new process: Q&P process applying dynamical partitioning. •Ferrite can increase the volume fraction of retained austenite. •The film-like austenite and the blocky austenite were observed. •The low carbon steels treated by new process reached PSEs higher than 20 GPa.%.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Gradient process parameter optimization in additive friction stir deposition of aluminum alloys

As one of the most novel additive manufacturing methods, currently selection and optimization of processing parameters in additive friction stir deposition (AFSD) have mainly relied on experiments and subsequent characterization of microstructural and mechanical properties. Such approaches are both time- and resource-consuming. Therefore, an ultrasound elastography enhanced gradient process parameter optimization method was applied in the present work to obtain a window of optimized processing parameters for AFSD processing of aluminum alloy by varying both rotational and linear deposition speeds. Further, the quality of AFSD processed layer was investigated for physical nature of surface, dynamic elastic modulus, and microstructural aspects in cross-sections of the deposited layer. The efficiency in exploring process parameters was significantly enhanced by implementing a high-throughput screening experimental design based on application of gradient process parameters and continuous ultrasound elastographs. In addition, the applied ultrasonic elastography technique assisted in evaluating the homogeneity in microstructure and mechanical properties of AFSD sample over the entire gradients of the process parameters. The techniques adopted in current work can be further extended to identify suitable parameters for AFSD fabrication of components with desired mechanical properties such as hardness, fatigue, etc.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Characterization of transition carbides in quench and partitioned steel microstructures by Mössbauer spectroscopy and complementary techniques

Quenching and partitioning (Q&P) produces steel microstructures with martensite and austenite that exhibit promising property combinations for third generation advanced high strength steels. Understanding the kinetics of reactions that compete for available carbon, such as carbide formation, is critical for alloying and processing design and achieving austenite enrichment and retention during Q&P. Mössbauer effect spectroscopy (MES) was used to characterize Q&P microstructures in a 0.38C-1.54Mn-1.48Si wt.% steel after quenching to 225 °C and partitioning at 400 °C for 10 or 300 s, with an emphasis on transition carbides. The recoilless fraction for η-carbide was calculated and a correction for saturation of the MES absorption spectrum was applied, making quantitative measurements of small amounts of η-carbide, including non-stoichiometric η-carbide, possible in Q&P microstructures. Complementary transmission electron microscopy confirmed the presence of η-carbides, and MES and X-ray diffraction were used to characterize the austenite. The amount of η-carbide formed during Q&P ranged from 1.4 to 2.4 at.%, accounting for a substantial portion (~24% to 41%) of the bulk carbon content of the steel. The amount (5.0 at.%) of η-carbide that formed after quenching and tempering (Q&T) at 400 °C for 300 s was significantly greater than after partitioning at 400 °C for 300 s (2.4 at.%), suggesting that carbon partitioning from martensite to austenite occurs in conjunction with η-carbide formation during Q&P in these specimens.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Boosting Piezoelectricity by 3D Printing PVDF‐MoS 2 Composite as a Conformal and High‐Sensitivity Piezoelectric Sensor

Abstract Additively manufactured flexible and high‐performance piezoelectric devices are highly desirable for sensing and energy harvesting of 3D conformal structures. Herein, the study reports a significantly enhanced piezoelectricity in polyvinylidene fluoride (PVDF) achieved through the in situ dipole alignment of PVDF within PVDF‐2D molybdenum disulfide (2D MoS 2 ) composite by 3D printing. The shear stress‐induced dipole poling of PVDF and 2D MoS 2 alignment are harnessed during 3D printing to boost piezoelectricity without requiring a post‐poling process. The results show a remarkable, more than the eight‐fold increment in the piezoelectric coefficient ( d 33 ) for 3D printed PVDF‐8wt.% MoS 2 composite over cast neat PVDF. The underlying mechanism of piezoelectric property enhancement is attributed to the increased volume fraction of β phase in PVDF, filler fraction, heterogeneous strain distribution around PVDF‐MoS 2 interfaces, and strain transfer to the nanofillers as confirmed by microstructural analysis and finite element simulation. These results provide a promising route to design and fabricate high‐performance 3D piezoelectric devices via 3D printing for next‐generation sensors and mechanical–electronic conformal devices.

2D MoS2↗
DOE OSTI2019

Roughness Reduction of Additively Manufactured Steel by Electropolishing

Improving surface finishing is the critical step in the application of an additively manufactured (AM) component in high fatigue and corrosion-sensitive fields. This paper provides insights into surface properties of electropolished AM component made up of 316 stainless steel with > 6% carbon. We performed surface analysis with profilometer, scanning electron microscope, and AFM to investigate the electropolished and unpolished AM components. The first major discovery of the present work is that our optical profilometry study provided an estimate of the amount of material to be removed to achieve a shiny and smooth surface on 316 stainless steel AM part. One needs to remove more than 200 μm thick layer from the surface to make a mirror-smooth surface. Such estimation can enable researchers to incorporate requisite tolerance during the design stage itself. The second important finding of our work is that ultrasmooth microstructure on the AM surface appeared when preferential material removal occurred along the boundary of the hexagonal microscopic features. Additionally, our optical profilometry studies provided an analysis of several roughness parameters on the electropolished surface. Electropolishing was effective in reducing the surface roughness below ~ 0.1 μm RMS over microscopic regions. Observation of sub-μm RMS roughness was consistently observed with the optical profilometer, SEM, and AFM. SEM study revealed a significant change in the microstructure of the electropolished samples in a medium and highly smooth state. Here, we also conducted a water contact angle study and spectroscopic reflectance study on electropolished and unpolished AM component surfaces. Our study revealed that electropolishing is a highly promising route for improving the surface finishing of AM components.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Solving Stochastic Inverse Problems for Property–Structure Linkages Using Data-Consistent Inversion and Machine Learning

Determining process–structure–property linkages is one of the key objectives in material science, and uncertainty quantification plays a critical role in understanding both process–structure and structure–property linkages. In this work, we seek to learn a distribution of microstructure parameters that are consistent in the sense that the forward propagation of this distribution through a crystal plasticity finite element model matches a target distribution on materials properties. This stochastic inversion formulation infers a distribution of acceptable/consistent microstructures, as opposed to a deterministic solution, which expands the range of feasible designs in a probabilistic manner. Furthermore, to solve this stochastic inverse problem, we employ a recently developed uncertainty quantification framework based on push-forward probability measures, which combines techniques from measure theory and Bayes’ rule to define a unique and numerically stable solution. This approach requires making an initial prediction using an initial guess for the distribution on model inputs and solving a stochastic forward problem. To reduce the computational burden in solving both stochastic forward and stochastic inverse problems, we combine this approach with a machine learning Bayesian regression model based on Gaussian processes and demonstrate the proposed methodology on two representative case studies in structure–property linkages.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase Composition and Phase Transformation of Additively Manufactured Nickel Alloy 718 AM Bench Artifacts

Additive manufacturing (AM) technologies offer unprecedented design flexibility but are limited by a lack of understanding of the material microstructure formed under their extreme and transient processing conditions and its subsequent transformation during post-build processing. As part of the 2022 AM Bench Challenge, sponsored by the National Institute of Standards and Technology, this study focuses on the phase composition and phase evolution of AM nickel alloy 718, a nickel-based superalloy, to provide benchmark data essential for the validation of computational models for microstructural predictions. Here, we employed high-energy synchrotron X-ray diffraction, in situ synchrotron X-ray scattering, as well as high-resolution transmission electron microscopy for our analyses. The study uncovers critical aspects of the microstructure in its as-built state, its transformation during homogenization, and its phase evolution during subsequent aging heat treatment. Specifically, we identified secondary phases, monitored the dissolution and coarsening of microstructural elements, and observed the formation and stability of γ ’ and γ ” phases. The results provide the rigorous benchmark data required to understand the atomic and microstructural transformations of AM nickel alloy 718, thereby enhancing the reliability and applicability of AM models for predicting phase evolution and mechanical properties.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Texture evolution as a function of scan strategy and build height in electron beam melted Ti-6Al-4V

Metal additive manufacturing (AM) enables customizable, on-demand parts, allowing for new designs and improved engineering performance. Yet, the ability to control AM metal alloy microstructures (i.e., grain morphology, crystallographic texture, and phase content) is lacking. Furthermore, this work performs corroborative neutron diffraction and large-scale electron backscatter diffraction (EBSD) measurements to assess crystallographic texture in electron beam melted (EBM) Ti-6Al-4V as a function of scan strategy and build height. Texture components for one raster and two spot melt scan strategies were evaluated using a triclinic specimen symmetry to capture all possible texture components, which were found to be considerably different than previously reported values from studies employing orthotropic specimen symmetry. This finding highlights the importance of a standard method and best practice for assessing textures produced by AM.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Strongly nonlinear wave propagation in elasto-plastic metamaterials: Low-order dynamic modeling

Nonlinear elastic metamaterials are known to support a variety of dynamic phenomena that enhance our capacity to manipulate elastic waves. Since these properties stem from complex, subwavelength geometry, full-scale dynamic simulations are often prohibitively expensive at scales of interest. Prior studies have therefore utilized low-order effective medium models, such as discrete mass-spring lattices, to capture essential properties in the long-wavelength limit. While models of this type have been successfully implemented for a wide variety of nonlinear elastic systems, they have predominantly considered dynamics depending only on the instantaneous kinematics of the lattice, neglecting history-dependent effects, such as wear and plasticity. Here, to address this limitation, the present study develops a lattice-based modeling framework for nonlinear elastic metamaterials undergoing plastic deformation. Due to the history- and rate-dependent nature of plasticity, the framework generally yields a system of differential-algebraic equations whose computational cost is significantly greater than an elastic system of comparable size. We demonstrate the method using several models inspired by classical lattice dynamics and continuum plasticity theory and explore means to obtain empirical plasticity models for general geometries, thereby gaining insight into the influence of microstructural plasticity on effective material performance, which can be used to improve the design of nonlinear mechanical metamaterials.

Dynamic simulation↗
DOE OSTI2021

Effects of Ink Formulation on Construction of Catalyst Layers for High-Performance Polymer Electrolyte Membrane Fuel Cells

Rational design of catalyst layers in a membrane electrode assembly (MEA) is crucial for achieving high-performance polymer electrolyte membrane fuel cells. Establishing a clear understanding of the property (catalyst ink)–structure (catalyst layer)–performance (MEA) relationship lays the foundation for this rational design. Here, a synergistic approach was taken to correlate the ink formulation, the microstructure of catalyst layers, and the resulting MEA performance to establish such a property–structure–performance relationship. The solvent composition (n-PA/H 2 O mixtures) demonstrated a strong influence on the performance of the MEA fabricated with an 830-EW (Aquivion) ionomer, especially polarization losses of cell activation and mass transport. The performance differences were studied in terms of how the solvent composition affects the catalyst/ionomer interface, ionomer network, and pore structure of the resulting catalyst layers. The ionomer aggregates mainly covered the surface of catalyst aggregates acting as oxygen reduction reaction active sites, and the aggregate sizes of the ionomer and catalyst (revealed by ultrasmall angle X-ray scattering and cryo-transmission electron microscopy) were dictated by tuning the solvent composition, which in turn determined the catalyst/ionomer interface (available active sites). In n-PA/H 2 O mixtures with 50~90 wt % H 2 O, the catalyst agglomerates could be effectively broken up into small aggregates, leading to enhanced kinetic activities. The boiling point of the mixed solvents determined the pore structure of ultimate catalyst layers, as evidenced by mercury porosimetry and scanning electron microscopy. For mixed solvents with a higher boiling point, the catalyst–ionomer aggregates in the ink tend to agglomerate during the solvent evaporation process and finally form larger catalyst–ionomer aggregates in the ultimate catalyst layer, resulting in more secondary pores and thus lower mass transport resistance. Both the enlarged catalyst/ionomer interface and appropriate pore structure were achieved with the catalyst layer fabricated from an n-PA/H 2 O mixture with 90 wt % H 2 O, leading to the best MEA performance.

25 ENERGY STORAGE↗
DOE OSTI2026

Linear complexions enable unprecedented ductility retention in neutron irradiated ferritic steel

Herein, the operando formation of Si-enriched linear complexions during neutron irradiation enables Grade 91 ferritic steel to overcome the strength–ductility tradeoff, one of the most critical life-limiting challenges facing nuclear structural alloys. Linear complexions are a distinct yet confined chemical and structural state at a dislocation, which are rarely reported in engineering alloys. Ferritic steels are amongst the most ubiquitous engineering alloys for current and future nuclear components, but they are susceptible to irradiation hardening and embrittlement. Here, exceptional ductility retention exceeding 90% of pre-irradiation levels is obtained in Grade 91 synthesized using powder metallurgy with hot isostatic pressing (PM-HIP). Powder processing artifacts promote a high density of screw dislocation arrays, on which β-FeSi 2 linear complexions form due to Si segregation during irradiation. Screw dislocation dipoles undergo pinning and unpinning on linear complexions, resulting in extended yielding and significant ductility retention post-irradiation. These findings represent a significant advancement toward design of alloys and manufacturing processes that can autonomously self-regulate their microstructural resilience in-operando during irradiation, enabling exceptional ductility rather than embrittlement.

Chatterjee, Arya [University of Illinois, Urbana, ↗