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NASA NTRS1991

Auger electron intensity variations in oxygen-charged silver

Auger intensity variations over an oxygen-charged polycrystalline silver surface have been observed by studies of Auger images and line scans of selected adjacent grains which were determined to be the (421) and (221) orientations. The observed contrast (M4.5VV transition) between the grains is produced by the variation in the detected Auger electrons caused by the different directions (interatomic direction) of forward focusing in each grain. The contrast produced by the Ag Auger electrons was found to be strongly dependent on the surface order of the grains, but that of the O Auger electrons was not, presumably because the atoms were randomly distributed throughout the Ag surface or subsurface. The contrast observed between the grains at the lower Auger energies (N1VV and N1N2.3V transitions) appeared to be produced by constructive interference from multiple scattering. The N1N2.3V electrons at 29 eV, for example, gave higher contrast than that of the N1VV transition at 78 eV.

Lee, W. S.↗

NASA NTRS2020

Fatigue Failures at Defective Grains in a Single Crystal Nickel-Base Superalloy

Single crystal nickel-base superalloys used as turbine engine blades can have much higher creep and fatigue resistance than many polycrystalline superalloys due to the absence of weak grain boundaries as well as the ability to orient the blades in the primary loading direction on to the low elastic modulus [001] orientation, which significantly lowers the stresses imposed on the blades. However, grain defects can occur in these crystals, impairing these advantages. In the present study, fatigue tests of a single crystal superalloy uncovered unexpected defective grains in the test specimens, which initiated premature fatigue failures. The characteristics of these defective grains and the associated failures were evaluated and related to the observed fatigue lives.

superalloy↗

DOE OSTI2021

Direct observations and characterization of crack closure during microstructurally small fatigue crack growth via in-situ high-energy X-ray characterization

This study provides direct observation of the crack closure mechanism of a naturally occurring, tortuous, 3D microstructurally small fatigue crack (SFC) in additively manufactured Inconel 718. In-situ non-destructive characterization is performed using high-energy X-ray diffraction techniques to capture the evolution of the 3D microstructure and micromechanical response in the vicinity of the crack front. Based on the stress state of twelve grains analyzed at the crack tip, the crack closure events of the SFC front was found to be spatially heterogeneous with respect to loading progression governed by the local stress state of the grains (specifically the stress reversal from compression to tension). From this analysis, three grains that displayed different degrees of crack closure were further investigated, based on the orientation of the crack relative to the grains and the associated modality of crack growth. The stress normal to the crack plane and the associated degree of Mode I crack behavior were correlated with events of the crack opening earlier during the loading cycle. This was further corroborated by diffraction spot spreading analysis that quantified the crystallographic lattice distortion caused by the opening crack. Additionally, the detailed characterization of the opening behavior of the grains located at the crack tip and their associated states of stress elucidates the mechanism governing crack closure and will inform future modeling efforts of this phenomenon.

36 MATERIALS SCIENCE↗

DOE OSTI2024

The radiation instability of thermally stable nanocrystalline platinum gold

Here, recent experimentally validated alloy design theories have demonstrated nanocrystalline binary alloys that are stable against thermally induced grain growth. An open question is whether such thermal stability also translates to stability under irradiation. In this study, we investigate the response to heavy ion irradiation of a nanocrystalline platinum gold alloy that is known to be thermally stable from previous studies. Heavy ion irradiation was conducted at both room temperature and elevated temperatures on films of nanocrystalline platinum and platinum gold. Using scanning/transmission electron microscopy equipped with energy-dispersive spectroscopy and automated crystallographic orientation mapping, we observe substantial grain growth in the irradiated area compared to the controlled area beyond the range of heavy ions, as well as compositional redistribution under these conditions, and discuss mechanisms underpinning this instability. These findings highlight that grain boundary stability against one external stimulus, such as heat, does not always translate into grain boundary stability under other stimuli, such as displacement damage.

36 MATERIALS SCIENCE↗

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 OSTI2022

Grain incompatibility determines the local structure of amorphous grain boundary complexions

Amorphous grain boundary complexions lack long-range crystalline order but are not featureless, as distinct gradients in structural short-range order have been reported through their thickness. In this work, we test the hypothesis that the distribution of short-range order is determined by the confining crystals using atomistic simulations of both Cu-Zr bicrystals and a random polycrystal. Voronoi polyhedra with structures similar to that of perfect face-centered cubic serve as signatures of high structural order and are only found at the amorphous-crystalline transition regions. The density of the ordered structural motifs within a specific amorphous-crystalline transition region is found to not be directly determined by the orientation and symmetry of the grain which touches it, but rather by the incompatibility between the two confining grains. Further, ordered polyhedra density is found to be inversely related to grain incompatibility, meaning that large incompatibilities between the confining crystals lead to less order in the amorphous-crystalline transition region. The finding that the entire grain-film-grain system must be considered to understand local structure unequivocally demonstrates that amorphous complexions are not simply a collection of independent phases which happen to nucleate at a grain boundary. Rather, an amorphous grain boundary complexion is a single entity that finds a local equilibrium configuration.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Probing Fundamental Mechanisms of Plastic Deformation with High Energy X-rays (Final Progress Report)

Overall, substantial progress was made on developing BCDI techniques in the direction of imaging defects in multi-crystal samples. Section 2.1 describes a new method to reconstruct the 3D atomic displacement field within a grain from multiple coherently resolved diffraction peaks. The key development is the ability to recover a best fit to the grain shape at the same time as the internal displacement (strain) variation with no prior knowledge of the microstructure. This is complemented by the development of a method, Sec. 2.2, to separate out sets of Laue reflections that belong to a single grain (and thus be able to index its orientation) in the commonly encountered situation in which the beam illuminates several grains in a given location. This is essential for enabling collection of coherent diffraction data (at APS 34-ID-C) from neighboring grains. All experiments depend on the quality of samples used. Although good progress has been made with thin film samples, we are working with a broader range of geometries. A new sample design uses a high-Z metal (e.g., Pt) deposited in a sub-micron trench in a low-Z metal (e.g., Al) so that the grain size is prevented from exceeding the current limit for BCDI. We also report in section 3.1 on successfully applying NF-HEDM to a fine-grain Mg sample that would normally be considered out of scope for the method. This represents progress towards being able to map out polycrystalline samples in 3D before performing BCDI on individual grains. We further report in section 3.2 on preliminary NF-HEDM characterization of a sample of UO2 that has sub-micron grains; the data imply the capability of mapping fine-grain polycrystals at 1-ID-E, again for the purposes of BCDI in the bulk. Lastly, our plan is to load grains in polycrystalline samples by inducing thermal stress. We also report the experimental measurements of the Ti- 6Al-4V alloy obtained at the European Synchrotron Radiation Facility (ESRF), which had been indexed and mapped via HEDM at APS in section 9. As discussed below, however, technique development pre-occupied the team throughout the project which meant that we did not make any significant progress towards answering the original hypotheses as stated in the proposal. In summary, we assert that we have made good progress in methods and samples and future work taking advantage of this progress is likely to obtain and analyze BCDI data from multiple adjacent grains in 3D polycrystals. Obtaining such data depends on re-gaining access to the Advanced Photon Source, which is anticipated in late summer or the Fall. In all cases, work has involved close collaboration with faculty, staff, postdocs and students from Brigham Young University (BYU), the Los Alamos National Laboratory and APS beamlines 1-ID and 34-ID.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Crystallographic Texture, Structure, and Stress Transmission in Nugget Sandstone Examined With X‐Ray Tomography and Diffraction Microscopy

Subsurface processes in sandstones are controlled by porosity, permeability, and deformation mechanisms, all of which are controlled by a complex interplay of crystallographic rock texture, structure, and micromechanics. Texture, structure, and micromechanics have historically been studied using optical and electron microscopy of thin-sections. Here, we employed a new combination of in situ X-ray tomography and ray diffraction microscopy to study crystallographic texture, structure, and grain stresses in 3D. We examined these features in a sample of Nugget sandstone, a sandstone constituting hydrocarbon reservoirs across the American West. Our aims are threefold. First, we demonstrate the utility of X-ray diffraction microscopy probes for revealing texture, structure, and stress transmission in 3D. Second, we apply these techniques to Nugget sandstone and discuss findings in the context of prior work. Third, we study grain stress tensor evolution during mechanical compression to examine whether their heterogeneity and orientation evolution reflect that of inter-particle forces in granular materials. Our results show: (a) larger grains featured higher intra-granular misorientations, possibly from an increased prevalence of cements; (b) pores closed parallel to the loading direction and opened normal to loading; (c) grain stresses featured heterogeneity and orientations similar to inter-particle forces in non-cohesive granular materials; (d) grains featured compressive stresses in the loading direction and tensile stresses orthogonal to the loading direction, the latter resisting sample dilation and grain separation. Our work demonstrates the first known application of multi-modal X-ray tomography and diffraction microscopy to sandstone, providing new 3D insight into the nature of quartz cement and stress evolution.

high energy diffraction microscopy↗

DOE OSTI2024

GrainGNN: A dynamic graph neural network for predicting 3D grain microstructure

We propose GrainGNN, a surrogate model for the evolution of polycrystalline grain structure under rapid solidification conditions in metal additive manufacturing. High fidelity simulations of solidification microstructures are typically performed using multicomponent partial differential equations (PDEs) with moving interfaces. The inherent randomness of the PDE initial conditions (grain seeds) necessitates ensemble simulations to predict microstructure statistics, e.g., grain size, aspect ratio, and crystallographic orientation. Here, currently such ensemble simulations are prohibitively expensive and surrogates are necessary.In GrainGNN, we use a dynamic graph to represent interface motion and topological changes due to grain coarsening. We use a reduced representation of the microstructure using hand-crafted features; we combine pattern finding and altering graph algorithms with two neural networks, a classifier (for topological changes) and a regressor (for interface motion). Both networks have an encoder-decoder architecture; the encoder has a multi-layer transformer long-short-term-memory architecture; the decoder is a single layer perceptron.We evaluate GrainGNN by comparing it to high-fidelity phase field simulations for in-distribution and out-of-distribution grain configurations for solidification under laser power bed fusion conditions. GrainGNN results in 80%–90% pointwise accuracy; and nearly identical distributions of scalar quantities of interest (QoI) between phase field and GrainGNN simulations compared using Kolmogorov-Smirnov test. GrainGNN's inference speedup (PyTorch on single x86 CPU) over a high-fidelity phase field simulation (CUDA on a single NVIDIA A100 GPU) is 150×–2000× for 100-initial grain problem. Further, using GrainGNN, we model the formation of 11,600 grains in 220 seconds on a single CPU core.

36 MATERIALS SCIENCE↗

NASA NTRS1991

A Large-Grain Mapping Approach for Multiprocessor Systems Through Data Flow Model Ph.D. Thesis

A large-grain level mapping method is presented of numerical oriented applications onto multiprocessor systems. The method is based on the large-grain data flow representation of the input application and it assumes a general interconnection topology of the multiprocessor system. The large-grain data flow model was used because such representation best exhibits inherited parallelism in many important applications, e.g., CFD models based on partial differential equations can be presented in large-grain data flow format, very effectively. A generalized interconnection topology of the multiprocessor architecture is considered, including such architectural issues as interprocessor communication cost, with the aim to identify the 'best matching' between the application and the multiprocessor structure. The objective is to minimize the total execution time of the input algorithm running on the target system. The mapping strategy consists of the following: (1) large-grain data flow graph generation from the input application using compilation techniques; (2) data flow graph partitioning into basic computation blocks; and (3) physical mapping onto the target multiprocessor using a priority allocation scheme for the computation blocks.

Kim, Hwa-Soo↗

DOE OSTI2022

Post‐Annealing Treatment on Hydrothermally Grown Antimony Sulfoselenide Thin Films for Efficient Solar Cells

Herein, antimony sulfoselenide (Sb 2 (S, Se) 3 ) thin‐film solar cells are fabricated by a hydrothermal method followed by a post‐deposition annealing process at different temperatures and the impact of the annealing temperature on the morphological, structural, optoelectronic, and defect properties of the hydrothermally grown Sb 2 (S, Se) 3 films is investigated. It is found that a proper annealing temperature leads to high‐quality Sb 2 (S, Se) 3 films with large crystal grains, high crystallinity, preferred crystal orientation, smooth and uniform morphology, and reduced defect density. These results show that suppressing deep‐level defects is crucial to enhance solar cell performance. After optimizing the annealing process, Sb 2 (S, Se) 3 solar cells with an improved power conversion efficiency 2.04 to 8.48% are obtained.

14 SOLAR ENERGY↗

DOE OSTI2024

VOTCA: multiscale frameworks for quantum and classical simulations in soft matter

Many physical phenomena in liquids and soft matter are multiscale by nature and can involve processes with quantum and classical degrees of freedom occurring over a vast range of length- and timescales. Examples range from structure formation processes of complex polymers or even polymer blends (Svaneborg & Everaers, 2023) on the classical side to charge and energy transport and conversion processes (Lee et al., 2019) involving explicit electronic and, therefore, quantum information. The Versatile Object-oriented Toolkit for Coarse-graining Applications (VOTCA) provides multiscale frameworks built on a comprehensive set of methods for the development of classical coarse-grained potentials (VOTCA-CSG) as well as state-of-the art excited state electronic structure methods based on density-functional and many-body Green’s function theories, coupled in mixed quantum-classical models and used in kinetic network models (VOTCA-XTP).

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1991

Climate and society in 20th century Mexico

Mexican agriculture has been greatly transformed by the widespread introduction of 'Green Revolution' technologies (irrigation, chemical fertilizers, and improved seeds), through land reform, and by land use policies oriented to export crops and grain production. Drought prone Mexico provides an excellent case to study how technological and social changes alter the impact of drought on food and agricultural system. A goal is to document and understand how relationships between climate and agriculture in Mexico have changed in the last fifty years. The results for several locations will be interpreted in light of the prospects of regional climate change due to global warming. This analysis will be complimented by four case studies of vulnerability to drought which will use local records and interviews to try and show how environmental, technological, and social changes may have altered the impacts of climate on local agricultural systems.

Liverman, Diana M.↗

NASA NTRS1992

Co diffusion and growth of buried single-crystal CoSi2 in Si(111) by endotaxy

At a growth temperature of 800 C, Co deposited on a Si capping layer exhibits oriented growth on buried CoSi2 grains on Si(111), a process referred to as endotaxy. This occurs preferentially to surface nucleation of CoSi2, provided the thickness of the Si cap is less than a critical value of about 100 nm for deposition rates of 0.003-0.01 nm/s. The steady-state process is modeled using known values of the Co diffusion coefficient and solid solubility in Si, allowing some conclusions to be drawn regarding parameters relevant to CoSi2 epitaxy. Using this technique, single-crystal continuous layers of CoSi2 can be formed under a high-quality Si capping layer.

Fathauer, R. W.↗

NASA NTRS1991

Subsurface Growth of CoSi2 by Deposition of Co on Si-Capped CoSi2 Seed Regions

At a growth temperature of 800 C, Co deposited on Si(111) diffuses through a Si cap and exhibits oriented growth on buried CoSi2 grains, a process referred to as endotaxy. This occurs preferentially to surface nucleation of CoSi2 provided the thickness of the Si cap is less than a critical value between 100 and 200 nm for a deposition rate of 0.01 nm/s. Steady-state endotaxy is modeled under the assumption that the process is controlled by Co diffusion.

Fathauer, R. W.↗

NASA NTRS2006

Hubble Space Telescope NICMOS Polarization Measurements of OMC-1

We present 2 micrometer polarization measurements of positions in the BN region of the Orion Molecular Cloud (OMC-1) made with NICMOS Camera 2 (0.2" resolution) on Hubble Space Telescope. Our goals are to seek the sources of heating for IRc2, 3, 4, and 7, identify possible young stellar objects (YSOs), and characterize the grain alignment in the dust clouds along the lines-of-sight to the stars. Our results are as follows: BN is approximately 29% polarized by dichroic absorption and appears to be the illuminating source for most of the nebulosity to its north and up to approximately 5" to its south. Although the stars are probably all polarized by dichroic absorption, there are a number of compact, but non-point-source, objects that could be polarized by a combination of both dichroic absorption and local scattering of star light. We identify several candidate YSOs, including an approximately edge-on bipolar YSO 8.7" east of BN, and a deeply-embedded IRc7, all of which are obviously self-luminous at mid-infrared wavelengths and may be YSOs. None of these is a reflection nebula illuminated by a star located near radio source I, as was previously suggested. Other IRc sources are clearly reflection nebulae: IRc3 appears to be illuminated by IRc2-B or a combination of the IRc2 sources, and IRc4 and IRc5 appear to be illuminated by an unseen star in the vicinity of radio source I, or by Star n or IRc2-A. Trends in the magnetic field direction are inferred from the polarization of the 26 stars that are bright enough to be seen as NICMOS point sources. Their polarization ranges from N less than or equal to 1% (all stars with this low polarization are optically visible) to greater than 40%. The most polarized star has a polarization position angle different from its neighbors by approximately 40 degrees, but in agreement with the grain alignment inferred from millimeter polarization measurements of the cold dust cloud in the southern part of OMC-1. The polarization position angle of another highly-polarized, probable star also requires a grain alignment and magnetic field orientation substantially different from the general magnetic field orientation of OMC-1.

Simpson, Janet P.↗

DOE OSTI2022

Maximum strength and dislocation patterning in multi–principal element alloys

Multi–principal element alloys (MPEAs) containing three or more components in high concentrations render a tunable chemical short-range order (SRO). Leveraging large-scale atomistic simulations, we probe the limit of Hall-Petch strengthening and deformation mechanisms in a model CrCoNi alloy and unravel chemical ordering effects. The presence of SRO appreciably increases the maximum strength and lowers the propensity for faulting and structure transformation, accompanied by intensification of planar slip and strain localization. Deformation grains exhibit notably different microstructures and dislocation patterns that prominently depend on their crystallographic orientation and the number of active slip planes. Grain of single-planar slip attains the highest volume fraction of deformation-induced structure transformation, and grain with double-slip planes develops the densest dislocation network. These results advancing the fundamental understanding of deformation mechanisms and dislocation patterning in MPEAs suggest a mechanistic strategy for tuning mechanical behavior through simultaneously tailoring grain texture and local chemical order.

36 MATERIALS SCIENCE↗

NASA NTRS2022

A Record of Low-Temperature Asteroidal Processes of Amoeboid Olivine Aggregates from the Kainsaz Co3.2 Chondrite

Amoeboid olivine aggregates (AOAs) from the Kainsaz CO3.2 chondrite were analyzed using transmission electron microscopy in order to gain a more complete understanding of thermal metamorphism on the parent body and the role of fluids during metamorphic heating. The Kainsaz AOAs are dominated by strongly zoned, fine-grained, olivine grains (Fa2-31) with heterogeneous Fe enrichments along the grain boundaries, which are interpreted as the result of 26Fe2+-Mg2+ interdiffusion with the matrix during thermal metamorphism. However, our diffusion calculations show that such AOA olivine zoning and compositions cannot be produced by a simple diffusional exchange during metamorphic heating, unlike chondrule olivine zoning and compositions. In addition, fine-grained ferroan olivine overgrowths occur heterogeneously in crystallographic continuity with olivines on the AOA exteriors. The overgrowths (Fa33-36) are compositionally distinct from the underlying AOA olivines and are not fully equilibrated with the matrix olivines (Fa~20-55).The ferroan olivine overgrowths likely formed by precipitation from fluids in an epitaxial relationship with forsteritic olivine on the edges of AOAs. Texturally and compositionally diverse chromite grains are also observed along olivine grain boundaries, in olivine grains, and in pore spaces between olivine grains. They share a similar crystallographic orientation relationships with adjacent olivine, suggestive of their formation by exsolution and/or epitaxial growth. Collectively, these observations provide evidence for the mobilization of Fe, Mg, Si, Cr, and Al in the presence of fluids along olivine grain boundaries and into olivine grains during thermal metamorphism. We conclude that in Kainsaz AOAs, the strong zonation development in individual olivine grains and the formation of ferroan olivine overgrowths and chromite grains were a fluid-driven process that occurred at relatively low temperatures (<500°C), during the cooling history of the CO3 chondrite parent body, following the peak of thermal metamorphism.

Amoeboid olivine aggregates↗