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At least 757 records · Page 42
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Identification of crystal plasticity model parameters by multi-objective optimization integrating microstructural evolution and mechanical data

Crystal plasticity models evolve a polycrystalline yield surface using meso-scale descriptions of deformation mechanisms. The activation of deformation mechanisms is governed by crystallography and a set of model parameters, which are typically calibrated through the fitting of mechanical data such as stress–strain curves and elastic lattice strains. Microstructural data such as phase fractions and texture evolution are used for verifying crystal plasticity parameters. In this study, we use a multi-objective genetic algorithm to identify hardening parameters from flow stress curves with an option to incorporate texture into the optimization approach. Robust, generalized objective functions are developed and used to identify sets of parameters pertaining to dislocation density-based hardening laws in visco-plastic and elasto-plastic self-consistent (VPSC and EPSC) homogenization models. First, the parameters are identified for pure Nb directly from texture using an objective function based on generalized spherical harmonics. Since texture evolution is driven by the relative contribution of active slip systems, the parameters governing the evolution of slip resistance ratios can be recovered from fitting discrete textures at a series of strains. Next, a comprehensive set of load reversal data for dual phase (DP) 780 steel is used to fit a hardening law and a back-stress law in EPSC. Finally, parameters pertaining to a complex hardening law for the evolution of slip and twinning in pure α-Ti are identified. Remarkably, using texture as an objective in combination with stress–strain objectives constrains the model of Ti to fully reproduce not only stress–strain and texture evolution but also hierarchical twinning measurements as a function of initial grain size and texture. Furthermore, given an appropriate model fit to representative experimental texture evolution, underlying twin volume fractions contributing to texture evolution can be predicted.

42 ENGINEERING↗
NASA NTRS1978

Dynamic crystallization of a eucrite basalt

The textural features produced in Stannern, a non-porpyritic representative of the eucrite basaltic achondrite class of meteorite, at differing cooling rates and various degrees of initial superheating were studied. Textures produced from mildly superheated melts were found to be fasciculate rather than porphyritic as the result of the cosaturated bulk chemistry of Stannern. The qualitative type of texture apparently depends mainly on the degree of initial superheating, whereas cooling rate exerts a strong influence on the coarseness of texture. Increasing the degree of superheating produces textures from intergranular/subophitic to fasciculate/porphyritic. With initial superheating to 1200 deg C the transition to quasi-porphyritic is controlled by cooling rate, but the development of phenocrysts is merely an overprint on the fasciculate background texture of the groundmass. The suppression of fasciculate texture is completed by a decrease of the degree of initial superheating below the plagioclast entry and suppression of quasi-porphyritic texture is completed by decrease of the degree of initial superheating below pyroxene entry; these qualitative changes do not seem to be produced by changes of cooling rate. A grain size/cooling rate dependence has been used to deduce the cooling rate of fasciculate-textured Stannern clasts (10.1 to 100 deg C/hr).

Walker, D.↗
NASA NTRS1993

The granulite suite: Impact melts and metamorphic breccias of the early lunar crust

The granulite suite consists of two major types of rocks. One is coarse-grained and poikilitic with many euhedral crystals of olivine and plagioclase. These characteristics indicate crystallization from a melt; the poikilitic granulites are impact melt breccias. The other group is finer-grained and granoblastic, with numerous triple junctions; the granoblastic granulites are metamorphic rocks. Compositional groups identified by Lindstrom and Lindstrom contain both textural types. Two pyroxene thermometry indicates that both groups equilibrated at 1000 to 1150 C. Calculations suggest that the granoblastic group, which has an average grain size of about 80 microns, was annealed for less than 6 x 10 exp 4 y at 1000 C, and for less than 2500 y at 1150 C. Similar equilibration temperatures suggest that both groups were physically associated after impact events produced the poikilitic melts. Granulitic impactites hold important information about the pre-Nectarian bombardment history of the Moon, and the composition and thermal evolution of the early lunar crust. Granulitic impactites are widely considered to be an important rock type in the lunar crust, but how they formed is poorly understood. Metal compositions and elevated concentrations of meteoritic siderophile elements suggest that most lunar granulites are impact breccias. Their occurrence as clasts in approximately 3.9 Ga breccias, and Ar-(40-39) ages greater than or = 4.2 Ga for some granulites show that they represent a component of the lunar crust which formed prior to the Nectarian cataclysm. Petrographic characteristics of lunar granulites indicate at least two endmember textural variants which apparently formed in fundamentally different ways. One type has granoblastic textures consisting of equant, polygonal to rounded grains, and abundant triple junctions with small dispersions around 120 degrees indicating a close approach to textural equilibrium. As suggested by many authors, granoblastic granulites probably formed by subsolidus annealing and recrystallization of fragmental or glassy protoliths. Examples of this type include 15418, 78155, and 79215. The other textural type consists of poikilitic to poikiloblastic rocks with euhedral to subhedral plagioclase and olivine enclosed by interstitial pyroxene. In some cases, the texture resembles that of an orthocumulate. Examples of this type include 60035, 67955, and 77017. Rounding of grain edges is common in poikilitic granulites, but the regular crystal shapes and widely dispersed dihedral angles show they are far from textural equilibrium. The textures of poikilitic granulites are more consistent with the formation of these rocks by crystallization from a melt than by subsolidus metamorphism. A few samples have been recognized with textural characteristics transitional between those of the granoblastic and poikiloblastic endmembers (e.g., 72559, 78527). Pyroxene compositions taken from the literature and determined for this study by electron microprobe were used to calculate equilibration temperatures. The Kretz Ca transfer (solvus) thermometer and the Lindsley and Anderson graphical method both give similar temperatures, which range from approximately 1000 to 1150 C. There is no apparent temperature difference between granoblastic and poikilitic varieties, but there is a hint in these data that the more ferroan varieties equilibrated to lower temperatures. Additional studies are in progress to test this possibility.

Cushing, J. A.↗
NASA NTRS2001

Rock Abrasion and Ventifact Formation on Mars from Field Analog, Theoretical, and Experimental Studies

Rocks observed by the Viking Landers and Pathfinder Lander/Sojourner rover exhibit a suite of perplexing rock textures. Among these are pits, spongy textures, penetrative flutes, lineaments, crusts, and knobs Fluvial, impact, chemical alteration, and aeolian mechanisms have been proposed for many of these. In an effort to better understand the origin and characteristics of Martian rock textures, abraded rocks in the Mojave Desert and other regions have been studied. We find that most Martian rock textures, as opposed to just a few, bear close resemblance to terrestrial aeolian textures and can most easily be explained by wind, not other, processes. Flutes, grooves, and some pits on Mars are consistent with abrasion by saltating particles, as described previously. However, many other rock textures probably also have an aeolian origin. Sills at the base of rocks that generally lie at high elevations, such as Half Dome, are consistent with such features on Earth that are related to moats or soil ramps that shield the basal part of the rock from erosion. Crusts consisting of fluted fabrics, such as those on Stimpy and Chimp, are similar to fluted crusts on Earth that spall off over time. Knobby and lineated rocks are similar to terrestrial examples of heterogeneous rocks that differentially erode. The location of specific rock textures on Mars also gives insight into their origin. Many of the most diagnostic ventifacts found at the Pathfinder site are located on rocks that lie near the crests or the upper slopes of ridges. On Earth, the most active ventifact formation occurs on sloped or elevated topography, where windflow is accelerated and particle kinetic energy and flux are increased. Integrated 0 together, these observations point to significant aeolian 0 modification of rocks on Mars and cast doubt on whether many primary textures resulting from other processes are preserved. Experimental simulations of abrasion in the presence of abundant sand indicate that rocks on Mars should erode at a rate of 7.7 to 210 micrometers/yr. These rates cannot have operated over the entire history of the Pathfinder site or elsewhere on Mars, because craters, knobs, and other obstacles would be quickly worn away. More likely, rock abrasion occurs over short time periods when sand supplies are sufficient and saltation friction speeds are frequently reached. Depletion or exhaustion of sand and a decline in wind fluxes at speeds greater than that of saltation friction will then act to reduce the rate of further abrasion. We are currently engaged in a new set of wind tunnel experiments coupled with theoretical models and field studies that address rock abrasion and ventifact formation on Mars and Earth. These studies have implications for the Noachian, when sand supplies were probably more plentiful and the threshold friction speed was possibly lower because of a more dense atmosphere. Under these conditions, erosion rates from the wind could have been much greater than to day, contributing, along with probable fluvial erosion, to the Noachian landscape that is in limited preservation today.

Bridges, N. T.↗
DOE OSTI2021

Arsenic hyperaccumulator Pteris vittata shows reduced biomass in soils with high arsenic and low nutrient availability, leading to increased arsenic leaching from soil

Plant-soil interactions affect arsenic and nutrient availability in arsenic-contaminated soils, with implications for arsenic uptake and tolerance in plants, and leaching from soil. In 22-week column experiments, we grew the arsenic hyperaccumulating fern Pteris vittata in a coarse- and a medium-textured soil to determine the effects of phosphorus fertilization and mycorrhizal fungi inoculation on P. vittata arsenic uptake and arsenic leaching. We investigated soil arsenic speciation using synchrotron-based spectromicroscopy. Greater soil arsenic availability and lower nutrient content in the coarse-textured soil were associated with greater fern arsenic uptake, lower biomass (apparently a metabolic cost of tolerance), and arsenic leaching from soil, due to lower transpiration. P. vittata hyperaccumulated arsenic from coarse- but not medium-textured soil. Mass of plant-accumulated arsenic was 1.2 to 2.4 times greater, but aboveground biomass was 74% smaller, in ferns growing in coarse-textured soil. In the presence of ferns, mean arsenic loss by leaching was 195% greater from coarse- compared to the medium-textured soil, and lower across both soils compared to the absence of ferns. In the medium-textured soil arsenic concentrations in leachate were higher in the presence of ferns. Fern arsenic uptake was always greater than loss by leaching. Most arsenic (>66%) accumulated in P. vittata appeared of rhizosphere origin. In the medium-textured soil with more clay and higher nutrient content, successful iron scavenging increased arsenic release from soil for leaching, but transpiration curtailed leaching.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Conversion of real-world aluminum scrap streams into high-performance Al–Mg–Si–Cu automotive alloys using shear assisted processing and extrusion

The conversion of post-consumer aluminum (Al) scrap into usable Al alloys without adding primary Al is challenging because of excess impurities. In this work, >99% post-consumer Twitch, used beverage cans (UBCs), and remelt scrap ingots (RSIs) were used as feedstock materials. As-cast and solution heat-treated feedstock billets were extruded using Shear Assisted Processing and Extrusion (ShAPE) at ~510°C, followed by press quenching. To explore the development of the microstructure, texture, and underlying mechanisms and how they contribute to the overall strengthening in as-extruded and artificially aged samples, scanning electron microscopy (SEM) and electron backscatter diffraction (EBSD) were used to collect microstructure and texture data. The enhanced strength and ductility were corroborated with the microstructural features and crystallographic texture. Simple shear $\textrm{A}/\bar{\textrm{A}}$, $\textrm{A}_1^*/\textrm{A} _2^*$ texture components along with weak $\textrm{C}$ and $\textrm{B}/\bar{\textrm{B}}$ texture components were formed during extrusion; the texture was strengthened after heat treatment. The refined second-phase particles helped to retain the deformed microstructure and texture. The contributions of dislocation and precipitate strengthening were maximized when billets were solution-heat-treated prior to extrusion. This is attributed to the formation of effective supersaturated solid solutions during the ShAPE process, which precipitate out during the peak age treatment. Overall, the highest yield strength of 305 MPa, ultimate tensile strength of 350 MPa, and elongation of 12% were achieved in artificially aged samples, which are comparable to those of Al 6082-T6.

Al alloy↗
DOE OSTI2019

Resolving Detonation NanoDiamond Size Evolution and Morphology at Sub-Microsecond Time-Scales During High-Explosive Detonations

Characterization of the initial morphology of detonation nanodiamond (DND) has been the focus of many research studies that aim to develop fundamental understanding of carbon condensation under extreme conditions. Identifying the pathways of DND formation has the potential for significant impact in many of the controlled synthesis of nanoscale carbon with tailored functionality; currently, a wide range of possible (and conflicting) mechanisms of nucleation and growth have been proposed and further research is essential. Building a comprehensive understanding of DND formation is challenging because it requires in situ characterization on the sub-µs time-scale during a high explosive detonation. In this study, time resolved small angle X-ray scattering (TR-SAXS) is used to reveal the early-stage DND morphology from < 0.1 μs to 6 μs after the detonation front passes through the X-ray beam path. We address the ambiguity of models previously reported for analysis of small angle scattering from DND by comparing (i) in situ, TR-SAXS recorded during early-stage particulate formation and (ii) ex situ SAXS and transmission electron microscopy measurements (TEM) of products recovered from detonation of the same high-explosive within a carefully designed ice chamber. The SAXS from both late-time ( > 1 μs) in situ and recovered DND exhibit consistent features in the I(q) curve. Such close similarity allows a high fidelity SAXS model derived from the ex situ SAXS and TEM measurements to be applied to the in situ data, which yields new insight into the early stage (< 1µs) morphology of DND. Our analysis indicates a size-distribution of DND particles is observed within 0.1 μs post-detonation and have a mean core diameter slightly below 4 nm and surface texture that consists of hemispherical protrusions that extend ~ 1 nm from the surface. Beyond ~ 0.3 μs, the size distribution increases slightly, while the surface texture persists for several microseconds after the detonation. Combined with thermochemical simulations, these results indicate that during detonation of Composition B, carbon is condensed into nanoscale diamond much faster than previously reported in other studies. Furthermore, the surface texture of the DND is shown to arise during condensation rather than via subsequent graphitization.

carbon condensation↗
DOE OSTI2021

Magnetic skyrmion bundles and their current-driven dynamics

Topological charge Q classifies non-trivial spin textures and determines many of their characteristics. Most abundant are topological textures with |Q| ≤ 1, such as (anti)skyrmions, (anti)merons or (anti)vortices. In this study we created and imaged in real space magnetic skyrmion bundles, that is, multi-Q three-dimensional skyrmionic textures. These textures consist of a circular spin spiral that ties together a discrete number of skyrmion tubes. We observed skyrmion bundles with integer Q values up to 55. We show here that electric currents drive the collective motion of these particle-like textures similar to skyrmions. Bundles with Q ≠ 0 exhibit a skyrmion Hall effect with a Hall angle of ~62°, whereas Q = 0 bundles, the so-called skyrmioniums, propagate collinearly with respect to the current flow, that is, with a skyrmion Hall angle of ~0°. Here, the experimental observation of multi-Q spin textures adds another member to the family of magnetic topological textures, which may serve in future spintronic devices.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Preferred Orientation of Quartz in Metamorphic Rocks from the Bergell Alps

Crystal preferred orientation of 47 samples of quartzite and eight samples of associated marbles from the Bergell Alps have been analyzed with time-of-flight neutron diffraction and EBSD. The results show a clear distinction of texture types for quartzites transformed from Triassic sandstones and quartz layers in gneiss. Textures of Triassic quartzites are overall weak and display a maximum of c-axes perpendicular to the foliation or a crossed girdle perpendicular to the lineation. Pole figures for positive rhombs {10 1 ¯ 1} show a maximum perpendicular to the foliation and negative rhombs {01 1 ¯ 1} generally display a minimum. Based on polycrystal plasticity models this texture type can be attributed to a combination of basal and rhombohedral slip. Asymmetry of the distributions is attributed to simple shear and local strain heterogeneities. The relatively weak texture is partially caused by muscovite limiting dislocation motion and grain growth, as well as adjacent layers of marble that accommodate significant strain. Most quartz layers in gneiss, including mylonites, display a texture with a-axes parallel to the lineation and a c-axis maximum in the intermediate fabric direction. This texture type can be attributed to dominant prismatic slip. Many samples are recrystallized and recrystallization appears to strengthen the deformation texture. The study shows good agreement of neutron diffraction and EBSD. Neutron diffraction data average over larger volumes and maximum pole densities are generally lower and more representative for the bulk material. With EBSD the microstructure and mechanical twinning can be quantified.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2017

An Investigation of Dust Storms Observed with the Mars Color Imager

Daily global imaging by the Mars Color Imager (MARCI) continues the record of the Mars Orbiter Camera (MOC) and has allowed creation of a long-duration record of Martian dust storms. We observe dust storms over the first two Mars years of the MARCI record, including tracking individual storms over multiple sols, as well as tracking the growth and recession of the seasonal polar caps. Using the combined 6 Mars year record of textured dust storms (storms with visible textures on the observed dust cloud tops), we study the relationship between textured dust storm activity and meteorology (as simulated by the MarsWRF general circulation model) and surface properties. We find that textured dust storms preferentially occur in places and seasons with above average surface wind stress. Textured dust storm occurrence also has a modest linear anti-correlation with surface albedo (0.43) and topography (0.40). Lastly, we perform an empirical orthogonal function (EOF) analysis on the distribution of occurrence of textured dust storms and find that over 50 of the variance in textured dust storm activity can be explained by two EOF modes. We associate the first EOF mode with cap-edge storms just before Ls = 180deg and the second EOF mode with flushing dust storms that occur from Ls = 180-210deg and again near Ls = 320deg.

Guzewich, Scott D.↗
NASA NTRSDate not supplied

Tin-Essako 001: A Metal-Rich Ureilite?

Introduction: Metal-rich achondrites include a variety of types, and likely have a variety of origins. Models range from gravitational mixing at the core-mantle boundaries of differentatiated asteroids, to complex impact mixing scenarios. We describe a new type of metal-rich achondrite that might be the first metal-rich ureilite. Sample: Tin-Essako (TE) 001 (~4.3 g) was found in Mali in 2020 and purchased by Jay Piatek in 2021. It was classified as a metal-rich ungrouped achondrite, with olivine and oxygen isotope (d18O=8.2810‰, d17O=3.718‰, avg. 3) compositions suggesting affinity to ureilites [1]. We studied one polished section (~187.7 mm2) of TE 001. Petrography: TE 001 consists of ~60% metal and 40% silicates, heterogeneously distributed. The metal is largely fresh, but iron oxides (presumably terrestrial) occur along one edge and in some patches and veins in the interior. The silicates are dominantly olivine (≥90%), with melt-textured areas of plagioclase + Si-rich glass. Minor phases include chromite and carbon. Olivine occurs as rounded grains (up to ~2.5 mm) in metal, commonly with rims of melt-textured plagioclase + glass. Olivine also occurs in more massive areas having a “honeycomb” texture, with rounded olivine “cells” surrounded by an interstitial network of reduced olivine riddled with tiny metal grains, plus melt-textured plagioclase + Si-rich glass. Chromite occurs as subhedral to rounded grains; smaller grains (30-250 mm) are included in olivine and a few larger grains (400-500 mm) are isolated within metal. A carbon phase occurs as lacy-textured rims around olivine grains in metal, or small patches within metal. Mineral Compositions: The olivine (excluding interstitial areas) is Fo 73.9±0.5, with 0.25±0.02 wt.% CaO, 0.31±0.01 wt% Cr2O3, 0.01 wt.% NiO, and molar Fe/Mn=49.8±2.2 (53 analyses). Olivine in interstitial areas has Fo up to at least 91. Smaller chromite grains have Fe# (molar Fe/[Fe+Mg]) = 0.54±0.01, Cr# (molar Cr/[Cr+Al]) = 0.52±0.01, 0.52±0.02 wt.% V2O3 and 0.21±0.04 wt% ZnO (28 analyses). One larger grain is zoned from Fe# = 0.45, Cr# =0.52 to Fe# = 0.40, Cr# =0.57, and contains thin Al-rich lamellae not resolved by EMPA. One irregularly shaped patch of chromite included in olivine has Fe# =0.26 and contains no ZnO. Plagioclase laths are An ~53-60, with ≤0.01 wt.% K2O. Glass contains 75-76 wt% SiO2 and ~16 wt% Al2O3. The metal contains 5.2±0.2 wt% Ni, 0.46±0.02 wt.% Co, and 0.01±0.01 wt.% Cr, with Si and P below detection (168 analyses). Discussion: The olivine + chromite assemblage in TE 001 is similar to the most ferroan ureilites (Fo ~75-79 [2]), as are the oxygen isotopes [1]. The presence of a carbon phase supports this, although the identity of this phase (graphite as in ureilites?) remains to be determined. The “honeycomb” textured areas, in particular, the presence of olivine “reduction rims,” resemble shock-smelted olivine areas in ureilites [3], but interstitial melt-textured plagioclase laths + glass like those in TE 001 have not been reported in such (or any) ureilites. Olivine in TE 001 is marginally more ferroan than in the most FeO-rich ureilite, with Fe-Mg-Mn composition offset from the trend of olivine + low-Ca pyroxene ureilites similar to augite-bearing ureilites [4]. CaO and Cr2O3 contents are in the range of those in ureilite olivine [ ] , though Cr2O3 is at the extreme low end of the range [5]. Chromites (except the unusual one) have similar Fe# to the most ferroan primary chromites in ureilites [2], but distinctly lower Cr# (0.52 vs. 0.71). Metal compositions are with the range for metal in ureilites [7]. The absence of pyroxene and sulfide, and the high abundance of metal in TE 001, are unlike ureilites. One possibility is that a ferroan, chromite-bearing, pyroxene-poor ureilite was invaded (possibly due to impact) by a metallic liquid (low S content suggests very high temperature), resulting in complete melting of pyroxene and smelting of olivine, with rapid recrystallization of melted silicate as plagioclase + glass. Alternatively, a pre-existing metal-rich ureilite assemblage may have been impact melted. Additional types of data will be obtained to evaluate these hypotheses (i.e., is the metal indigenous?) and assess affinity to ureilites.

olivine↗
DOE OSTI2024

Pore Structures in Detritusphere of Soils Under Switchgrass and Restored Prairie Vegetation Community

Root detritusphere, that is, the soil in the vicinity of decomposing root residues, plays an important role in soil microbial activity and C sequestration. Pore structure (size distributions and connectivity of soil pores) in the detritusphere serves as a major driver for these processes and, in turn, is influenced by the physical characteristics of both soil and roots. This study compared pore structure characteristics in the root detritusphere of soils of contrasting texture and mineralogy subjected to > 6 years of contrasting vegetation: monoculture switchgrass and polyculture prairie systems. Soil samples were collected from five experimental sites in the US Midwest representing three soil types. Soil texture and mineralogy were measured using a hydrometer and x-ray powder diffraction, respectively. The intact cores were scanned with x-ray computed micro-tomography to identify visible soil pores, biopores, and particulate organic matter (POM). We specifically focused on pore structure within the detritusphere around the POM of root origin. Results showed that the detritusphere of coarser textured soils, characterized by high sand and quartz contents, had lower porosity in the vicinity of POM compared with finer textured soils. POM vicinities in finer textured soils had high proportions of large (> 300 μm diameter) pores, and their pores were better connected than in the coarser soils. Lower porosity in the outer (> 1 mm) parts of the detritusphere of switchgrass than of prairie suggested soil compaction by roots, with the effect especially pronounced in the coarser soils. Here, the results demonstrated that soil texture and mineralogy played a major, while vegetation played a more modest, role in defining the pore structure in the root detritusphere.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2018

Influence of Local Inhomogeneity of Thermomechanical Treatment Conditions on Microstructure Evolution in Aluminum Alloys

The influence of local inhomogeneity of the stress–strain condition on structure and texture evolution during thermomechanical treatment of aluminum alloys is studied in this work. For this purpose, laboratory rolling and plane strain tests that simulated roughing mill thermomechanical modes were performed. For all processes, the local inhomogeneity of structure evolution was estimated. For this purpose, x-ray texture analysis, EBSD and optical microscopy were used. Additionally, the calculations which allow to evaluate local inhomogeneity of stress–strain conditions for the each process were performed. The experimental results were compared with mathematical simulation output. They indicated structure and texture evolution inhomogeneities, especially during the plane strain and industrial rolling processes. In the plane strain test, typical local deformation zones occurred with different resulting grain size and texture effects than those observed in both rolling processes. This difference was mainly associated with different stress states, strain intensity and strain rate distribution throughout the deformation zone. This study demonstrated that the inhomogeneity of these parameters has a strong impact on structure and texture evolution in the first stage of thermomechanical treatment. In the center layer, laboratory rolling could adequately generate the structure and texture effects observed during rolling of ingots in a commercial mill. Plane strain tests can generate useful results only in the case of adequate choice of sample geometry.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A combined experimental and crystal plasticity study of grain size effects in magnesium alloys

This work presents a method to incorporate the micro Hall-Petch equation into the crystal plasticity finite element (CPFE) framework accounting for the microstructural features to understand the coupling between grain size, texture, and loading direction in magnesium alloys. The effect of grain size and texture is accounted for by modifying the slip resistances of individual basal and prismatic systems based on the micro Hall-Petch equation. The modification based on the micro Hall-Petch equation endows every slip system at each microstructural point with a slip system-level grain size and maximum compatibility factor, which are in turn used to modify the slip resistance. While the slip-system level grain size is a measure of the grain size, the maximum compatibility factor encodes the effect of the grain boundary on the slip system resistance modification and is computed based on the Luster-Morris factor. The model is calibrated using experimental stress-strain curves of Mg-4Al samples with three different grain sizes from which the Hall-Petch coefficients are extracted and compared with Hall-Petch coefficients predicted using original parameters from previous work. The predictability of the model is then evaluated for a Mg-4Al sample with different texture and three grain sizes subjected to loading in different directions. The calibrated parameters are then used for some parametric studies to investigate the variation of Hall-Petch slope for different degrees of simulated spread in basal texture, variation of Hall-Petch slope with loading direction relative to basal poles for a microstructure with strong basal texture, and variation of yield strength with change in grain morphology. The proposed approach to incorporate the micro Hall-Petch equation into the CPFE framework provides a foundation to quantitatively model more complicated scenarios of coupling between grain size, texture and loading direction in the plasticity of Mg alloys.

Crystal plasticity↗
DOE OSTI2019

Juxtatumoral perinephric fat analysis in clear cell renal cell carcinoma

Purpose: The purpose of the study was to evaluate the feasibility of using contrast-enhanced computed tomography (CECT)-based texture analysis (CTTA) metrics to differentiate between juxtatumoral perinephric fat (JPF) surrounding low-grade (ISUP 1–2) versus high-grade (ISUP 3–4) clear cell renal cell carcinoma (ccRCC). Methods: In this IRB-approved study, we retrospectively queried the surgical database between June 2009 and April 2016 and identified 83 patients with pathologically confirmed ccRCC (low grade: n = 54, mean age = 61.5 years, 18F/35M; high grade n = 30, mean age = 61.7 years, 8F/22M) who also had pre-operative multiphase CT acquisitions. CT images were transferred to a 3D workstation, and nephrographic phase JPF regions were manually segmented. Using an in-house developed Matlab program, a CTTA panel comprising of texture metrics extracted using six different methods, histogram, 2D- and 3D-Gray-level co-occurrence matrix (GLCM) and Gray-level difference matrix (GLDM), and 2D-Fast Fourier Transform (FFT) analyses, was applied to the segmented images to assess JPF textural heterogeneity in low- versus high-grade ccRCC. Univariate analysis and receiver-operator characteristics (ROC) analysis were used to assess interclass differences in texture metrics and their prediction accuracy, respectively. Results: All methods except GLCM consistently revealed increased heterogeneity in the JPF surrounding high- versus low-grade ccRCC. FFT showed increased complexity index (p < 0.01). Histogram analysis showed increased kurtosis and positive skewness in (p < 0.03), and GLDM analysis showed decreased measure of correlation coefficient (MCC) (p < 0.04). Several of the GLCM metrics showed statistically significant (p < 0.04) textural differences between the two groups, but with no consistent trend. ROC analysis showed that MCC in GLCM analysis had an area under the curve of 0.75. Conclusions: Our study suggests that CTTA of ccRCC shows statistically significant textural differences in JPF surrounding high- versus low-grade ccRCC.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2018

Machine Learning–Based Reduce Order Crystal Plasticity Modeling for ICME Applications

Abstract Crystal plasticity simulation is a widely used technique for studying the deformation processing of polycrystalline materials. However, inclusion of crystal plasticity simulation into design paradigms such as integrated computational materials engineering (ICME) is hindered by the computational cost of large-scale simulations. In this work, we present a machine learning (ML) framework using the material information platform, Open Citrination, to develop and calibrate a reduced order crystal plasticity model for face-centered cubic (FCC) polycrystalline materials, which can be both rapidly exercised and easily inverted. The reduced order model takes crystallographic texture, constitutive model parameters, and loading condition as inputs and returns the stress-strain curve and final texture. The model can also be inverted and take a stress-strain curve, loading condition, and final texture as inputs and return the initial texture and constitutive model parameters as outputs. Principal component analysis (PCA) is used to develop an efficient description of the crystallographic texture. A viscoplastic self-consistent (VPSC) crystal plasticity solver is used to create the training data by modeling the stress-strain behavior and evolution of texture during deformation processing.

Yuan, Mengfei↗
DOE OSTI2019

The Effect of Crystallographic Orientation and Nanoscale Surface Morphology on Poly -Si/SiO x Contacts for Silicon Solar Cells

High-efficiency crystalline silicon (Si) solar cells require textured surfaces for efficient light trapping. However, passivation of a textured surface to reduce carrier recombination is difficult. Here, we related the electrical properties of cells fabricated on a KOH-etched, random pyramidal textured Si surface to nanostructure of the passivated contact and the textured surface morphology. The effects of both microscopic pyramidal morphology and nanoscale surface roughness on passivated contacts consisting of a polycrystalline Si (poly-Si) deposited on top of an ultrathin, 1.5-2.2 nm, SiO x layer is investigated. Using atomic force microscopy we show a pyramid face, which is predominantly a Si(111) plane to be significantly rougher than a polished Si(111) surface. This roughness results in a nonuniform SiOx layer as determined by transmission electron microscopy (TEM) of a poly-Si/SiO x contact. Our device measurements also show an overall more resistive, and hence thicker SiO x layer over the pyramidal surface as compared to a polished Si(111) surface, which we relate to increased roughness. Using electron-beam-induced current measurements of poly-Si/SiO x contacts we further show that the SiO x layer near the pyramid valleys is preferentially more conducting, and hence likely thinner than over pyramid tips, edges and faces. Hence, both the microscopic pyramidal morphology and nanoscale roughness lead to nonuniform SiO x layer, thus leading to poor poly-Si/SiO x contact passivation. Finally, we report >21% efficient and =80% fill factor front/back poly-Si/SiO x solar cells on both single-side and double-side textured wafers without the use of transparent conductive oxide layers and show that the poorer contact passivation on a textured surface is limited to boron-doped poly-Si/SiO x contacts.

14 SOLAR ENERGY↗
DOE OSTI2020

Moisture-Induced Crystallographic Reorientations and Effects on Charge Carrier Extraction in Metal Halide Perovskite Solar Cells

Lead halide perovskites (LHPs) are promising semiconductors for optoelectronic applications. In LHP solar cells, the focus thus far has been mainly on compositional optimization of the MHP layer, without much understanding of the effects of compositional mixing on structure and texture. This is a serious gap in our knowledge because research has shown that texture underlies the mechanisms of charge carrier and ionic transport. Therefore, it is essential to understand the mechanisms that drive changes in texture in LHPs. Here we examine the effect of moisture and composition on the structure and texture of LHPs and their impacts on optoelectronic properties. Exposure to moisture is shown to induce a crystallographic reorientation in the polycrystalline films, which is also dependent on the amount of organic cation material present at the surface. For films with an excess of organic halide, moisture was shown to induce texture in the (001) plane contributing to the enhancement of photocurrents and long-term device stability. This work shows the importance of texture for the electronic properties of LHPs with a special emphasis on charge carrier extraction in optoelectronic devices.

36 MATERIALS SCIENCE↗