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At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A Finite Difference informed Random Walk solver for simulating radiation defect evolution in polycrystalline structures with strongly inhomogeneous diffusivity

Diffusivity of species and defects on grain boundaries is usually several orders of magnitude larger than that inside grains. Such strongly inhomogeneous diffusivity requires prohibitively high computational demands for modeling microstructural evolution. Here, this paper presents a highly-efficient numerical solver, combining the Finite Difference method and Random Walk model, designed for accurately modeling strongly inhomogeneous diffusion within polycrystalline structures. The proposed solver, termed Finite Difference informed Random Walk (FDiRW), integrates a customized Finite Difference (cFD) scheme tailored for fast diffusion along thin grain boundaries represented by a single-layer of nodes. Numerical experiments demonstrate that the FDiRW solver achieves an impressive efficiency gain of 1560x compared to traditional Finite Difference methods while maintaining accuracy, making it feasible for personal computer machines to handle diffusional systems with strongly inhomogeneous diffusivity across static polycrystalline microstructures. The model has been successfully applied to simulate radiation defect evolution, showcasing its scalability to engineering scales in both length and time dimensions.

36 MATERIALS SCIENCE↗
NASA NTRS1983

Diffusion barriers

The choice of the metallic film for the contact to a semiconductor device is discussed. One way to try to stabilize a contact is by interposing a thin film of a material that has low diffusivity for the atoms in question. This thin film application is known as a diffusion barrier. Three types of barriers can be distinguished. The stuffed barrier derives its low atomic diffusivity to impurities that concentrate along the extended defects of a polycrystalline layer. Sacrificial barriers exploit the fact that some (elemental) thin films react in a laterally uniform and reproducible fashion. Sacrificial barriers have the advantage that the point of their failure is predictable. Passive barriers are those most closely approximating an ideal barrier. The most-studied case is that of sputtered TiN films. Stuffed barriers may be viewed as passive barriers whose low diffusivity material extends along the defects of the polycrystalline host.

Nicolet, M. A.↗
DOE OSTI2021

Unraveling the implications of finite specimen size on the interpretation of dynamic experiments for polycrystalline aluminum through direct numerical simulations

Normal and Pressure-shear plate impact (NPI and PSPI) experiments are popular experimental techniques for studying the mean-field macroscopic behavior of polycrystalline metals under high-rate dynamic loading. However, since both configurations rely upon geometry for subjecting the specimen to high strain rates, these experiments often involve a limited specimen size. Moreover, because of the inherent heterogeneities present within polycrystalline metals, it is difficult to ascertain if the size of the specimen and/or regions where measurements are made are sufficiently large for making representative inferences about the mean-field macroscopic properties from single-point velocity measurements. In the present study, we quantify the expected measurement variability on observable point measurements in NPI and PSPI experiments by carrying out direct numerical simulations (DNS) of statistically representative polycrystalline microstructures subjected to dynamic compression and compression-shear loading. In particular, we consider the role of specific material heterogeneities (e.g. the grain-to-grain difference in size, crystallographic orientation) on dispersion in the normal and transverse particle velocity records and on local fluctuations in key state variables (e.g. velocity, accumulated plastic strain) by incorporating these effects directly into a representative synthetic microstructure geometry and crystalline description of pure polycrystalline aluminum. The form of the present study is a large parametric investigation, consisting of ten ensembles of one hundred simulations. Each of the thousand simulations reflects a randomly realized synthetic microstructure in one of five cases of decreasing average grain size for the two loading configurations. Our analysis of the DNS results demonstrates that for both of these experimental configurations, the grain size directly correlates with the coefficient of variation (CV) in simulated point measurements, showing a convergent decrease in CV to zero (i.e. particle velocity record approaches the mean-field value) with decreasing grain size. Remarkably, the magnitude of variations in the particle velocity record is shown to be largest where the deviatoric stresses are most significant. In the case of NPI, this occurs at the elastic and plastic wavefront, whereas, in the case of PSPI, the magnitude of fluctuations are approximately constant throughout the experimental window time. The reasoning for the scatter in particle velocity due to the heterogeneous microstructure is demonstrated to be dependent on the mechanisms for accommodating deformation and on the interaction of reflection waves generated at sites of heterogeneities occurring at the scale of grains. Lastly, we develop a power-law description for the magnitude of scattering versus characteristic length, which provides a statistical framework for assessing the required number of grains per characteristic specimen dimension for minimizing scatter within these two experimental configurations (NPI, PSPI).

36 MATERIALS SCIENCE↗
DOE OSTI2023

Nanoscale Magnetic Domains in Polycrystalline Mn 3 Sn Films Imaged by a Scanning Single-Spin Magnetometer

Noncollinear antiferromagnets with novel magnetic orders, vanishingly small net magnetization, and exotic spin related properties hold enormous promise for developing next-generation, transformative spintronic applications. A major ongoing research focus of this community is to explore, control, and harness unconventional magnetic phases of this emergent material system to deliver state-of-the-art functionalities for modern microelectronics. Here we report direct imaging of magnetic domains of polycrystalline Mn 3 Sn films, a prototypical noncollinear antiferromagnet, using nitrogen-vacancy-based single-spin scanning microscopy. Nanoscale evolution of local stray field patterns of Mn 3 Sn samples are systematically investigated in response to external driving forces, revealing the characteristic “heterogeneous” magnetic switching behaviors in polycrystalline textured Mn 3 Sn films. Furthermore, our results contribute to a comprehensive understanding of inhomogeneous magnetic orders of noncollinear antiferromagnets, highlighting the potential of nitrogen-vacancy centers to study microscopic spin properties of a broad range of emergent condensed matter systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2025

Recrystallization, cracking, and erosion of dispersoid-strengthened tungsten materials during exposure to divertor plasmas

In this study, we investigated the effects of combined intense particle and heat flux exposure on advanced tungsten plasma-facing materials within the DIII-D fusion facility. Our test matrix included two types of dispersoid-strengthened tungsten (containing either 100 nm diameter TiO 2 or Ni particles), along with high-purity polycrystalline tungsten as a reference. This experiment relied on a sample geometry angled at 15° relative to the divertor surface, thereby allowing the surfaces to intercept steady-state perpendicular heat fluxes (q ⟂ ) ranging from 10.1 to 19.6 MW/m 2 . During each shot, the samples were exposed to 42 Hz edge-localized modes (ELMs), allowing us to test the material response to transient heating. We correlated the exposure conditions with extensive post-test surface composition analysis and microscopy to determine how the plasma modified each surface. The angled specimens closest to the strike point received the highest combined heat and particle flux and melted midway through the experiment. EBSD analysis revealed they were completely recrystallized throughout, with an average grain size >100 µm. On the other hand, the specimens that received a lower steady state heat flux survived with more superficial surface damage. Whereas the high-purity polycrystalline tungsten exhibited a higher surface roughness, the dispersoid-strengthened material exhibited more extensive shallow inter-granular cracking. In addition, the surface was depleted of dispersoids following plasma exposure, possibly because of evaporation and/or sputtering. The results described here provide insights into the performance of these materials in a fusion environment which can guide further optimization for use in long-pulse devices.

Kolasinski, Robert D. [Sandia National Laboratorie↗
DOE OSTI2025

Dielectric-Engineered Monolayer MoS 2 Memtransistors for Brain-Inspired Computing with High Recognition Accuracy

Two-dimensional transition metal dichalcogenides (2D-TMDs)-based memtransistors have emerged as promising candidates for neuromorphic hardware due to their exceptional ability to emulate synaptic behavior. However, many existing 2D-TMDs memtransistors rely on polycrystalline channels with grain boundaries or defects introduced through postgrowth treatments, raising concerns about material integrity and the preservation of intrinsic properties. Here, in this work, we demonstrate a monocrystalline monolayer MoS 2 memtransistor fabricated on a silicon nitride (SiN X ) substrate, achieving a large resistive switching ratio of 10 4 , a dynamic range exceeding 90, along with highly linear and symmetric weight updates, minimal cycle-to-cycle variability, and low device-to-device variability. These attributes are critical for enabling high-performance neuromorphic hardware. Based on experimental data, we further show that these artificial synapses enable a recognition accuracy of more than 97% on the MNIST handwritten digits data set. Our findings present a straightforward approach to realizing 2D-TMDs memtransistors through dielectric engineering, offering a promising platform for next-generation neuromorphic computing systems.

2D TMDs↗
DOE OSTI2024

Alloying effects on deformation induced microstructure evolution in copper

In this work, we investigated the effects of alloying elements on plastic deformation and microstructure evolution in polycrystalline copper (Cu) and Cu alloyed with 1 wt. % lead (Cu-1 %Pb). These materials were selected due to the size mismatch between Cu and Pb, with the latter forming precipitates at grain boundaries. Multi-modal characterization techniques, including neutron diffraction, electron backscatter diffraction (EBSD), and transmission electron microscopy (TEM), along with finite element simulations were employed to study the deformation behavior across multiple length scales. While both Cu and Cu-1%Pb exhibited similar macroscale response and final deformation textures, both dislocation line profile analysis and TEM revealed increased dislocation density in deformed Cu-1%Pb specimens. The presence of lead precipitates also significantly affected local plastic deformation during compression, with their influence diminishing with increasing strain. These results demonstrate the complex relationships between alloying elements, plastic deformation, microstructural evolution, and material behavior under load. The insights gained from this multi-scale and multi-technique approach contribute to the fundamental understanding of microstructural evolution in immiscible alloys and are valuable for tailoring the properties of structural materials for specific engineering applications.

36 MATERIALS SCIENCE↗
NASA NTRS1971

Shielding method for polycrystalline and epitaxy growths

Technique prevents silicon wafers from adhering to susceptor following silicon epitaxial deposition. Annular ring of refractory material goes around wafer during epitaxial deposit. Silicon is deposited on ring, susceptor, and portions of wafer. Ring breaks away from susceptor and wafer and no silicon undergrowth occurs.

Bue, J. L.↗
NASA NTRS1972

Gas Surface Interactions Occurring on Materials Within Ultrahigh Vacuum

The physical adsorption of nitrogen on the chemically cleaned surfaces of Pyrex, 347 stainless steel and polycrystalline nickel was investigated over the pressure range 1 x 10 to the minus 12th power to 3 x 10 to the minus 7th power torr and for temperatures 77.4 and 87.4 K. The adsorption data were linearized by the Dubinin-Radushkevich equation. The metal surfaces were cleaned by electron impact desorption (EID) and the desorbed gases analyzed by mass spectrometry. Work function measurements were also used to indicate changes in the surface condition following an EID dose. At least a monolayer of gas was observed to desorb from the metal surfaces. The isotherms revealed that the metal surfaces were very heterogeneous and that the Pyrex surface had been leached. The calculated isosteric heats of adsorption indicated that the relative order of the physical binding of nitrogen to the solids was 347 stainless steel Pyrex nickel. A relationship was observed to exist in the dynamic technique between the equilibration time and the pressure above the absorbed layer. The slope of the log-log plot of these parameters was found to be sensitive to the surface heterogeneity and may be related to the activation energy for surface diffusion of physically absorbed molecules.

Outlaw, R. A.↗
NASA NTRS1998

Annealing Effects on Creep and Rupture of Polycrystalline Alumina-Based Fibers

Continuous-length polycrystalline aluminum-oxide-based fibers are being considered as reinforcements for advanced high-temperature composite materials. For these fine-grained fibers, basic issues arise concerning grain growth and microstructural instability during composite fabrication and the resulting effects on the fiber's thermo-mechanical properties. To examine these issues, commercially available Nextel 610 (alumina) and Altex (alumina-silica) fibers were annealed at 1100 and 1300 C for up to 100 hr in air. Changes in fiber microstructure, fiber tensile creep, stress rupture, and bend stress relaxation (BSR) that occurred with annealing were then determined. BSR tests were also used to compare as-received and annealed fibers to other polycrystalline oxide fibers. Annealing was shown to have a significant effect, particularly on the Altex fiber, and caused it to have increased creep resistance.

Goldsby, J. C.↗
DOE OSTI2026

Modeling Single-Crystal Battery Materials: From Fundamental Understanding to Performance Evaluation

The performance of rechargeable batteries is fundamentally influenced by the physicochemical properties and microstructural features of their key material components. Recent experimental advancements have highlighted the potential of single-crystal (SC) morphologies to address inherent limitations of polycrystalline (PC) electrodes and solid-state electrolytes, offering tunable charge transport kinetics and improved cell cycling performance. Here, this review examines how state-of-the-art computational modeling, from atomistic and mesoscale to continuum-level approaches, including machine learning methodologies, has been utilized to investigate the critical factors governing the electrochemical behavior of SC battery materials. We explore how predictive modeling can elucidate the processing–structure–property–performance relationships of SC cathodes, anodes, and solid-state electrolytes, with a focus on unique SC characteristics such as crystallographic anisotropy, size effects, and facet-dependent properties. Additionally, we identify limitations in commonly used modeling techniques and discuss strategies to address these challenges. By integrating high-fidelity simulations with experimental insights, this review aims to outline a clear path for the rational design and optimization of SC battery components, paving the way for accelerated advancements in energy storage technologies.

Materials science↗
DOE OSTI2023

Investigation of grain size and geometrically necessary dislocation density dependence of flow stress in Mg-4Al by using nanoindentation

Models for grain size dependence of flow stress typically ignore contributions from geometrically necessary dislocations (GNDs) in the grain boundary regions. Ashby had proposed the following equation for flow stress (τ) as a function of grain size (d) and effective plastic strain ($\bar{ε}$): $τ = τ_{0} + C'G\sqrt{^{b\bar{ε}}_{d}}$ using an unknown empirical coefficient, C’, In this study, the coefficient, C’, and equation for the grain size dependence of flow stress were investigated in Mg-4Al using nanoindentation. C’ ranges from 1.4 to 7.11 that is related to the hardness difference (∆H0) between the adjacent grains as $C' + 0.62\sqrt{ΔH_{0}}$. Ashby equation was used to predict uniaxial stress-strain curves in grain sizes of 55 µm, 187 µm, and 333 µm. The results showed lower flow stress and lower hardening rate compared to experimentally measured tensile stress-strain response. The discrepancy seems to be a result of hardening effect of SSDs. Here, we propose a modified Ashby equation that takes into account the hardening effect of SSDs and GNDs separately, resulting in a better agreement between calculated and experimentally measured values. This analysis demonstrates estimation of uniaxial stress-strain response using nanoindentation measurements that captures effects of grain size, and strain hardening from SSDs and GNDs. The combination of the revised equation and nanoindentation method will enable rapid exploration of stress-strain response of a diverse range of single-phase polycrystalline alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Computational modeling of grain boundary segregation: A review

Nearly all metals, alloys, ceramics, and their associated composites are polycrystalline in nature, with grain boundaries that separate well-defined crystalline regions that influence materials properties. In all but the most pure elemental systems, intentional solutes or impurities are present and can segregate to, or less commonly away from, the grain boundaries, in turn influencing boundary behavior, their stability, and associated materials properties. In some cases, grain-boundary segregation can also trigger “phase-like” structural transitions that dramatically alter the essential nature of the boundary. With the development of advanced electron microscopy techniques, researchers can directly observe grain-boundary structures and segregation with atomic precision. Despite such spatial resolution, the underlying mechanisms governing grain-boundary segregation remain difficult to characterize. As a result, computational modeling techniques such as density functional theory, molecular dynamics, mesoscale phase-field, continuum defect theory, and others are important complementary tools to experimental observations for studying grain-boundary segregation behavior. In conclusion, these computational methods offer the ability to explore the underlying formation mechanisms of grain-boundary segregation, elucidate complex segregation behavior, and provide insights into solutions to effectively controlling microstructure.

36 MATERIALS SCIENCE↗
NASA NTRS1994

Simple Creep Test For Ceramic Fibers

Simple bend-stress-relaxation test yields information on creep-related properties of polycrystalline ceramic fibers. Determination of these properties important part of efforts to develop ceramic composite materials that retain mechanical strength and resistance to creep at high temperatures. Present test measures effects of time, temperature, and applied strain on creep-related relaxation of bend stress in ceramic fiber of almost any diameter in almost any environment, without need for contact sensors. Degree of relaxation of bend stress determined from radii of curvature.

Dicarlo, James A.↗
DOE OSTI2022

Underlying limitations behind impedance rise and capacity fade of single crystalline Ni-rich cathodes synthesized via a molten-salt route

Layered oxide LiNi x Mn y Co z O 2 (NMC) cathodes are often synthesized as polycrystalline secondary particles. Due to intergranular fracture stemming from volume changes of randomly oriented primary particles during charge/discharge, the synthesis of larger single-crystalline cathodes is of high interest. In this work, molten salt assisted growth of micron-sized Ni-rich crystals is achieved with excellent crystallinity, low cation mixing, and negligible impurities. However, electrochemical performance is compromised by high surface reactivity resulting in decomposition of electrolyte and subsequent formation of a thick CEI layer. While intergranular fracture is eliminated, planar gliding and severe intragranular fracture along the (003) plane occurs in the high voltage region within the first few cycles and is associated primarily with H2 to H3 structural transitions. In addition, H2 to H3 transitions are highly irreversible with cyclic voltammograms revealing polarization growth within <5 cycles. Subsequently, the single-crystalline material exhibited markedly reduced available capacity and enhanced capacity fade from sharp impedance growth compared to its polycrystalline counterpart. Here, this work furthers a fundamental understanding into the limitations of single-crystalline Ni-rich cathodes, and the obstacles limiting the advantages offered by the single-crystalline morphology.

25 ENERGY STORAGE↗
DOE OSTI2025

Gate-Tunable Short-Wave Infrared Polycrystalline GeSn Phototransistors on Noncrystalline Substrates

GeSn is a group-IV alloy with immense potential to advance microelectronics technology due to its intrinsic compatibility with existing Si CMOS processes. With a sufficiently high Sn composition, GeSn is classified as a direct bandgap semiconductor. Polycrystalline GeSn holds several additional advantages, including its significantly lower synthesis cost compared to its epitaxial counterpart, as well as the versatility to grow these films on a variety of substrates. Here, in this work, we present a polycrystalline thin-film GeSn phototransistor on a fused silica substrate with a Sn composition of ~10%, showing a photoresponse in the short-wave infrared wavelength range, critical for emerging sensing applications. This device shows a gate-tunable response, with responsivities approaching up to 1.7 mA/W with only a 30 nm-thick GeSn layer. Furthermore, phototransistors offer additional adaptability through gating, which allows for the reduction of dark current. This not only enhances the signal-to-noise ratio but also offers more flexible integration with various image sensor readout implementations using different substrates. The specific detectivity of this phototransistor is within an order of magnitude of those of previously reported GeSn photodetectors grown by molecular beam epitaxy and chemical vapor deposition, even though the absorber is 3 to 20× thinner while the electrode spacing for photocarrier transport is approximately 15× longer than the carrier diffusion length in this work, showing great potential benefits of extending similar device structures to epitaxial GeSn layers. As these GeSn phototransistors utilize a noncrystalline substrate, our work establishes a fundamentally more versatile path toward monolithically integrated GeSn-based photodetectors for next-generation multimodal sensors.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

Computational Characterization and Model Verification for 3D Microstructure Reconstruction of Additively-Manufactured Materials

The goal of this study is to characterize and validate the texture and grain topology of additively-manufactured anisotropic three-dimensional (3D) polycrystalline microstructures. The special focus is on developing methodologies to compare the grain shapes and orientations of two-dimensional (2D) and 3D microstructure representations using the same metric. To generate statistical data, synthetic microstructures are reconstructed from experimental data using Markov random field (MRF). The statistical similarity between the experimental and synthetic microstructures is verified by comparing their grain topologies. A universal measure to compare 2D and 3D grains is portrayed through the concept of image moments that are invariant to shape transformations. The graphical plots developed based on moment invariants to compare the 2D and 3D grains are used to verify the synthetic model

Materials Characterization↗
DOE OSTI2020

Volumetric analysis and mesh generation of real and artificial microstructural geometries

Producing a viable finite element mesh of realistic microstructural structural geometry is a critical step in analyzing the thermo-mechanical behavior of complex multi-material composites. Advancements in imaging technology such as micro computed tomography have allowed modelers to access high resolution mesoscale geometries for direct numerical simulation. However, converting from voxel based 3D images to usable finite element meshes has been challenging. A robust method including algorithms and software scripts for generating finite element meshes from 3D imaged microstructures is presented in this paper. It includes a routine for inserting cohesive elements around material interfaces to enable modeling of interface properties including delamination and damage. The algorithms and procedures presented in this method leverage currently available software packages for processing surface based geometry into volume based meshes. In addition to converting real geometry from physical imaging systems, algorithms for producing numerically generated and statistically equivalent microstructural geometry are also included. These artificial microstructures can be a valuable resource for modelers when physical specimens do not exist or are limited in quantity: Method establishes a workflow from voxel data to viable finite element mesh including interface information, and Includes a method for synthetic geometry generation based on metrics from real microstructures.

36 MATERIALS SCIENCE↗