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DOE OSTI2016

Final Report

This report summarizes our research activities. In the award period, we have made significant progress on the first aim, with new discoveries reported in one published paper (1) and in one submitted manuscript (2) currently under review. The published manuscript reports on our discovery of plant ribokinase and the metabolic pathway in which it functions; the submitted manuscript is identification and characterization of the plant fructokinase family of enzymes from expression studies, sequence comparisons, subcellular localizations and enzymatic activities of recombinant proteins. Our study of loss-of-function mutants in the fructokinase family members (2) revealed that there were no phenotypic differences observed for the five genes analyzed, so we have adopted the Crispr/Cas9 system to isolate mutants in the two genes for which there are no currently available insertion mutants, and we are generating higher order mutants (double, triples, etc) to discern the relative roles and significance for each fructokinase. These mutants will be an important resource to understand regulation of carbohydrate movement and catabolism in plants. As studies from others indicate, alteration of fructokinases results in changes in cell walls and vasculatures, which have importance relative to biofuel yield and quality. In the second aim, we have characterized the protein-protein interactions for the pkfB proteins FLN1 and FLN2 that are localized to chloroplast transcriptional complexes and have proposed a new model for how chloroplast transcription is regulated. This work has been submitted for publication, been revised and will be re-submitted in December 2016

09 BIOMASS FUELS↗

DOE OSTI2014

Development of Bio-Oil Commodity Fuel as a Refinery Feedstock from High Impact Algae Biomass

A two-stage hydrothermal liquefaction (HTL) process was developed to 1) reduce nitrogen levels in algal oil, 2) generate a nitrogen rich stream with limited inhibitors for recycle and algae cultivation, and 3) improve downstream catalytic hydrodenitrogenation and hydrodeoxygenation of the algal oil to refinery intermediates. In the first stage, low temperature HTL was conducted at 125, 175, and 225°C at holding times ranging from 1 to 30 min (time at reaction temperature). A consortium of three algal strains, namely Chlorella sorokiniana, Chlorella minutissima, and Scenedesmus bijuga were used to grow and harvest biomass in a raceway system – this consortium is called the UGA Raceway strain throughout the report. Subsequent analysis of the final harvested product indicated that only two strains predominated in the final harvest - Chlorella sorokiniana and Scenedesmus bijuga. Two additional strains representing a high protein (Spirulina platensis) and high lipid algae (Nannochloropsis) strains were also used in this study. These strains were purchased from suppliers. S. platensis biomass was provided by Earthrise Nutritionals LLC (Calipatria, CA) in dry powder form with defined properties, and was stored in airtight packages at 4°C prior to use. A Nannochloropsis paste from Reed Mariculture was purchased and used in the two-stage HTL/HDO experiments. The solids and liquids from this low temperature HTL pretreatment step were separated and analyzed, leading to the following conclusions. Overall, these results indicate that low temperature HTL (200-250°C) at short residence times (5-15 min) can be used to lyse algae cells and remove/separate protein and nitrogen before subsequent higher temperature HTL (for lipid and other polymer hydrolysis) and HDO. The significant reduction in nitrogen when coupled with low protein/high lipid algae cultivation methods at scale could significantly improve downstream catalytic HDO results. However, significant barriers and knowledge gaps exist that must be overcome and understood. The ability of the separated protein/nitrogen rich aqueous stream to support algae cultivation needs to be verified (and the kinetics of growth measured). The kinetics of algae hydrothermal liquefaction on a mechanistic basis needs to be measured and understood. A better understanding of Maillard reactions during algae HTL is needed. And the impact of Maillard reaction products and incompletely hydrolyzed cell wall components on catalyst deactivation during HDO needs to be understood. Finally, an inexpensive HDO process and associated catalyst capable of converting the algal oil to hydrocarbons needs to be developed.

09 BIOMASS FUELS↗

DOE OSTI2017

MSU-Northern Bio-Energy Center of Excellence

The goal of this project was to establish the Bio-Energy Center (the Center) of Montana State University Northern (MSUN) as a Regional Research Center of Excellence in research, product development, and commercialization of non-food biomass for the bio-energy industry. A three-step approach, namely, (1) enhance the Center’s research and testing capabilities, (2) develop advanced biofuels from locally grown agricultural crops, and (3) educate the community through outreach programs for public understanding and acceptance of new technologies was identified to achieve this goal. The research activities aimed to address the obstacles concerning the production of biofuels and other bio-based fuel additives considering feedstock quality, conversion process, economic viability, and public awareness. First and foremost in enhancing the capabilities of the Center is the improvement of its laboratories and other physical facilities for investigating new biomass conversion technologies and the development of its manpower complement with expertise in chemistry, engineering, biology, and energy. MSUN renovated its Auto Diagnostics building and updated its mechanical and electrical systems necessary to house the state-of-the-art 525kW (704 hp) A/C Dynamometer. The newly renovated building was designated as the Advanced Fuels Building. Two laboratories, namely Biomass Conversion lab and Wet Chemistry lab were also added to the Center’s facilities. The Biomass Conversion lab was for research on the production of advanced biofuels including bio-jet fuel and bio-based fuel additives while the Wet Chemistry lab was used to conduct catalyst research. Necessary equipment and machines, such as gas chromatograph-mass spectrometry, were purchased and installed to help in research and testing. With the enhanced capabilities of the Center, research and testing activities were very much facilitated and more precise. New biofuels derived from Camelina sativa (camelina), a locally-grown oilseed crop was developed through a chemical process for converting the oil extracted into jet fuel. Promising methods of synthesizing heterogeneous metal complex catalyst that support the chemical conversion process were likewise developed. Breaking-down lignin to valuable chemicals using a metal complex catalyst was also investigated. Lignin is an organic polymer that binds around cellulose and hemicellulose fibers which strengthen cell walls in woody biomass. Test results showed promise and could lead to further exploration of using lignin for fuels and fuel additives. These findings could create another value-added product from lignin that can be sourced from beetle kill trees and product residues from cellulose ethanol plants. Coupled with these research discoveries was the provision of technical support to businesses in terms of product development and commercialization of bio-based products. This in turn opened new avenues for advancing the bio-energy industry in the region and helped support the regional agricultural-based economy through developing biofuels derived from feedstock that are grown locally. It assisted in developing biofuels that reduce exhaust emissions and improve engine performance.

09 BIOMASS FUELS↗

DOE OSTI2017

Final Technical Report - Consolidating Biomass Pretreatment with Saccharification by Resolving the Spatial Control Mechanisms of Fungi

Consolidated bioprocessing (CBP) of lignocellulose combines enzymatic sugar release (saccharification) with fermentation, but pretreatments remain separate and costly. In nature, lignocellulose-degrading brown rot fungi consolidate pretreatment and saccharification, likely using spatial gradients to partition these incompatible reactions. With the field of biocatalysis maturing, reaction partitioning is increasingly reproducible for commercial use. Therefore, my goal was to resolve the reaction partitioning mechanisms of brown rot fungi so that they can be applied to bioconversion of lignocellulosic feedstocks. Brown rot fungi consolidate oxidative pretreatments with saccharification and are a focus for biomass refining because 1) they attain >99% sugar yield without destroying lignin, 2) they use a simplified cellulase suite that lacks exoglucanase, and 3) their non-enzymatic pretreatment is facilitative and may be accelerated. Specifically, I hypothesized that during brown rot, oxidative pretreatments occur ahead of enzymatic saccharification, spatially, and the fungus partitions these reactions using gradients in pH, lignin reactivity, and plant cell wall porosity. In fact, we found three key results during these experiments for this work: 1) Brown rot fungi have an inducible cellulase system, unlike previous descriptions of a constitutive mechanism. 2) The induction of cellulases is delayed until there is repression of oxidatively-linked genes, allowing the brown rot fungi to coordinate two incompatible reactions (oxidative pretreatment with enzymatic saccharification, to release wood sugars) in the same pieces of wood. 3) This transition is mediated by the same wood sugar, cellobiose, released by the oxidative pretreatment step. Collectively, these findings have been published in excellent journal outlets and have been presented at conferences around the United States, and they offer clear targets for gene discovery en route to making biofuels and biochemicals affordable, commercially.

09 BIOMASS FUELS↗

DOE OSTI2017

Systems Level Regulation of Rhythmic Growth Rate and Biomass Accumulation in Grasses

Objectives: Several breakthroughs have been recently made in our understanding of plant growth and biomass accumulation. It was found that plant growth is rhythmically controlled throughout the day by the circadian clock through a complex interplay of light and phytohormone signaling pathways. While plants such as the C4 energy crop sorghum (Sorghum bicolor (L.) Moench) and possibly the C3 grass Brachypodium distachyon also exhibit daily rhythms in growth rate, the molecular details of its regulation remain to be explored. A better understanding of diurnally regulated growth behavior in grasses may lead to species-specific mechanisms highly relevant to future strategies to optimize energy crop biomass yield. Here we propose to devise a systems approach to identify, in parallel, regulatory hubs associated with rhythmic growth in C3 and C4 plants. We propose to use rhythmicity in daily growth patterns to drive the discovery of regulatory network modules controlling biomass accumulation. Description: The project is divided in three main parts: 1) Performing time-lapse imaging and growth measurement in B. distachyon and S. bicolor to determine growth rate dynamic during the day/night cycle. Identifying growth-associated genes whose expression patterns follow the observed growth dynamics using deep sequencing technology, 2) identifying regulators of these genes by screening for DNA-binding proteins interacting with the growth-associated gene promoters identified in Aim 1. Screens will be performed using a validated yeast-one hybrid strategy paired with a specifically designed B. distachyon and S. bicolor transcription factor libraries (1000 clones each), and 3) Selecting 50 potential growth regulators from the screen for downstream characterization. The selection will be made by using a sytems biology approach by calculating the connectivity between growth rate, rhythmic gene expression profiles and TF expression profile and determine which TF is likely part of a hub and a potential regulator of plant growth. We will confirme the 50 DNA-protein interactions using transient transcriptional assays in B. distachyon and S. bicolor, and perform further testing in vivo by measuring growth parameters in transgenic loss- or gain-of-function lines for the selected transcription factors (25 B. distachyon and 3 S. bicolor lines). In 2016 the Principal Investigator relocated the laboratory to The Scripps Research Institute (TSRI) where the project has continued with an end date of 08/31/17. Accomplishments: We successfully collected large datasets of gene expression form the model grass Brachypodium. We used and developed bioinformatics analysis tools to investigate the structure, dynamics and robustness of circadian regulated gene expression in Brachypodium. Relevant Discoveries: We were able to determine that the endogenous circadian clock appears to play a much more subdued role in growth regulation in Brachypodium, that has been demonstrated in either Arabidopsis, or crop plants like Rice, Corn and Soybean. This led to our conclusion that Brachypodium unfortunately is unlikely to serve as an informative model for understanding how growth regulation in plants is under the control of circadian network circuitry. However, we were able to leverage our datasets in Brachypodium to inform us and reinforce a large collaborative study on gene networks governing cell wall deposition in Arabidopsis. This led to a major and highly cited publication relevant to improving biomass production.

09 BIOMASS FUELS↗

DOE OSTI2017

Systems Biology of Lipid Body Formation in the Green Alga Chlamydomonas reinhardtii

The project aimed to deepen our understanding of alga triacylglycerol (TAG) production to undergird explorations of using algal TAG as a source of biodiesel fuel. Our published contributions included the following: 1) Development of a rapid assay for TAG in algal cultures which was widely distributed to the algal community. 2) A comprehensive transcriptome analysis of the development of the ultra-high-TAG “obese” phenotype In Chlamydomonas reinhardtii . 3) A comprehensive biochemical and ultrastructural analysis of the cell wall of Nannochloropsis gaditana, whose walls render it both growth-hardy and difficult to rupture for TAG recovery. A manuscript in preparation considers the autophagy response in C. reinhardtii and its entrance into stationary phase, both having an impact on TAG production.

09 BIOMASS FUELS↗

DOE OSTI2018

U.S. Department of Energy Bioenergy Research Centers: 10-Year Retrospective. Breakthroughs and Impacts, 2007-2017

The Genomic Science program of the Office of Biological and Environmental Research (BER) within the U.S. Department of Energy (DOE) Office of Science focuses on understanding microbes, microbial communities, and plants as integrated systems of relevance to DOE’s energy and environmental missions. One aspect of this program seeks to develop the fundamental science, research technologies, and knowledgebase necessary to enable the costeffective, sustainable production of advanced biofuels and bioproducts from plant biomass. Lignocellulosic materials from plants provide the largest reservoir of raw materials for biofuels and biobased products, yet cost-effective use of these materials is hampered by their complexity and resistance to breakdown. Cellulose is contained within plant cell walls in the form of long, tightly bound chains of sugars (polysaccharides) that can be converted into biofuels and bioproducts by microbes and enzymes. Physically accessing these sugars, however, is difficult because the cellulose is embedded within a matrix of other polymers including hemicellulose and lignin, making it resistant to degradation (see Fig. 1. Three-Dimensional Illustration of Lignocellulose Meshwork, this page). This resistance, called recalcitrance, and a lack of efficient methods to convert lignocellulose to useful products are major impediments to the cost-effective production of biofuels and bioproducts from plant biomass.

09 BIOMASS FUELS↗

DOE OSTI2018

Bioenergy Research Centers

Multiple societal benefits underlie U.S. Department of Energy (DOE) research efforts to support a viable and sustainable domestic biofuel and bioproducts industry from nonfood lignocellulosic plant biomass. These benefits include ensuring future energy security, lowering greenhouse gases to mitigate climate impacts, diversifying the range of available biobased products, producing fewer toxic chemicals and byproducts, creating jobs in rural areas, and improving the trade balance. Cellulose—the most abundant biological material on Earth—is contained within plant cell walls in the form of long, tightly bound chains of sugars (polysaccharides) that can be converted into biofuels and bioproducts by microbes. Physically accessing these sugars, however, is difficult because the cellulose is embedded within a matrix of other polymers including hemicellulose and lignin, making it resistant to degradation. This resistance, called recalcitrance, along with a lack of efficient methods to convert lignocellulose to useful products are major impediments to the cost-effective production of biofuels and bioproducts from plant biomass. Innovation stemming from advanced biotechnology-based research is key to accelerating needed improvements in the sustainable production of lignocellulosic biomass, its deconstruction into sugars and lignin, and conversion.

09 BIOMASS FUELS↗

DOE OSTI2013

Extreme Expression of Cellulases in Poplar

Plant cell walls provide a vast, untapped source of sugars in the form of cellulose that can be fermented for the production of ethanol and other biofuels. However, there are several roadblocks to developing an economically viable cellulosic ethanol production process based on biochemical conversion, one of which is the cost of the enzymes required to change the cellulose to glucose. Historically, cellulase enzymes for digesting plant biomass have been produced and purified using bacteria. An alternative and potentially more economic approach is the production of the enzymes within the plant itself. The goal of this research was to verify a transgenic technology (In Plant Activation Technology – INPACT) in poplar which allows for the controlled high level accumulation of enzymes within the plant (Dugdale et al., 2013), and to assess the impact of the resulting cellulases on the efficiency of converting cellulose to fermentable sugars. INPACT is an inducible, gene amplification system which is unique in two ways. First, the INPACT gene cassette is designed so that the gene of interest is only transcribed in the presence of an initiation protein and as a result, no functional protein expression can occur without the initiation protein. Second, expression of the initiation protein is regulated by an inducible promoter such that INPACT acts as a switch to turn on high-level expression of proteins within the plant, and is particularly suited to proteins that may be toxic or hinder plant development as expression is tightly controlled by the INPACT trigger. The INPACT expression system combines the advantages of both stable and transient expression, and significantly, can be used to produce “difficult” proteins that cannot be expressed within the plant using conventional approaches.

09 BIOMASS FUELS↗

DOE OSTI2021

Center for direct catalytic conversion of biomass to biofuels (Final Technical Report)

Lignocellulosic biomass has only one-third the energy density of crude oil and lacks petroleum’s versatility as a feedstock for fuels and chemicals. Since 2009, the Center for direct Catalytic Conversion of Biomass to Biofuels (C3Bio) has recognized the potential of chemical catalysis and fast-pyrolysis to overcome such limitations by transforming the main components of biomass (cellulose, xylan, and lignin) from grasses and trees directly to liquid hydrocarbons and aromatic co-products. In 2014, C3Bio proposed to develop critical systems-level understanding of how biomass structural complexity at molecular, nanoscale, and mesoscale levels impacts the yields and selectivities of desired products from catalytic and pyrolytic transformations. Our long-term goal was to gain unprecedented control of effective routing of carbon: we aimed to specify both the structures within, and the reaction products from, lignocellulosic biomass. Enabled by the EFRC high-risk, high-reward approach to grand challenge science, our interdisciplinary team of plant biologists, chemists, and chemical engineers disrupted the conventional paradigm of the cellulosic biorefinery into a new future of “no carbon left behind” - the full utilization of carbon from plant cell walls in energy-dense fuels.

09 BIOMASS FUELS↗

DOE OSTI2021

Effective Biomass Fractionation through Oxygen-Enhanced Alkaline-Oxidative Pretreatment

The high recalcitrance of plant cell walls is an obstacle for effective chemical or biological conversion into renewable chemicals and transportation fuels. Here, we investigated the utilization of both oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) as co-oxidants during alkalineoxidative pretreatment to improve biomass fractionation and increase enzymatic digestibility. The oxidative pretreatment of hybrid poplar was studied over a variety of conditions. Employing O 2 in addition to H 2 O 2 as a co-oxidant during the two-stage alkaline pre-extraction/coppercatalyzed alkaline hydrogen peroxide (Cu-AHP) pretreatment process resulted in a substantial improvement in delignification relative to using H 2 O 2 alone during the second-stage Cu-AHP pretreatment, leading to high overall sugar yields even at H 2 O 2 loadings as low as 2% (w/w of original biomass). The presence of H 2 O 2 , however, was both critical and synergistic. Performing analogous reactions in the absence of H 2 O 2 resulted in approximately 25% less delignification and a 30% decrease in sugar yields. The lignin isolated from this dual oxidant second stage had high aliphatic hydroxyl group content and reactivity to isocyanate, indicating that it is a promising substrate for the production of polyurethanes. To test the suitability of the isolated lignin as a source of aromatic monomers, the lignin was subjected to a sequential Bobbitt’s salt oxidation followed by formic-acid catalyzed depolymerization process. Monomer yields of approximately 17% (w/w) were obtained, and the difference in yields was not significant between lignin isolated from our Cu-AHP process with and without O 2 as a co-oxidant. Thus, the addition of O 2 did not lead to significant lignin crosslinking, a result consistent with the twodimensional heteronuclear single-quantum coherence (2D HSQC) NMR spectra of the isolated lignin.

09 BIOMASS FUELS↗

DOE OSTI2023

Systems Engineering of Rhodococcus opacus to Enable Production of Drop-in Fuels from Lignocellulose

Production of drop-in fuels from lignocellulose using Rhodococcus opacus PD630 (hereafter R. opacus) is a challenging goal. During the grant period we have pushed the field forward significantly in several areas of research. Towards the end goal of accelerating the adoption of R. opacus in biofuel production, during the grant period we have expanded the phenotypic characterization of R. opacus grown in single aromatic (model lignocellulosic) compounds or their mixtures, modeling the growth conditions in lignocellulosic biomass. Harnessing the power of adaptive evolution, we produced evolved R. opacus isolates with superior lignin valorization capabilities and identified differentially expressed genes and pathways after adaptation. We used next generation multi-omic techniques such as genomic, transcriptomic, and metabolomic analyses, to identify the catabolic pathways used by R. opacus to degrade aromatic compounds and funnel these degradation products into central metabolism, as well as the aromatic transport genes required for increased tolerance and utilization. Taking this information one step further, we identified endogenous transcription factors and regulatory mechanisms important for degradation of five model aromatic compounds. To accurately estimate R. opacus growth and consumption on model lignin compounds we pioneered the use of novel extraction procedures prior to GC-MS analysis. Alongside 13 C-metabolic flux analysis, we have elucidated the metabolic routes preferred by Rhodococcus opacus during aromatic compound degradation. Finally, we used in tandem lipidomics and high-resolution mass spectrometry to identify the modulation of mycolic acids and phospholipid membrane composition modification as a strategy for aromatic tolerance in R. opacus. Being a non-model organism, R. opacus lacks the breadth of tools and technical foundation which drive biofuel research in more well-understood microbes such as Escherichia coli. To reduce this burden for use, we designed and produced new tools for genomic manipulation and engineering in R. opacus. These engineering breakthroughs support efficient genomic editing, enabling gene overexpression, repression, and genetic alteration. Using these tools, we have generated synthetically engineered strains with increased lipogenesis and growth, both positive traits required for increased lignin valorization. Optimizing engineered strains for biofuel production from lignocellulose requires extremely sophisticated synthetic rewiring of metabolism. To facilitate systems-level reorganization of metabolism in R. opacus, we created a genome-scale model that accurately predicts metabolic flux and growth rates on the aromatic compound phenol. Lignin requires extensive pre-treatment before biological degradation by R. opacus. Towards an eventual goal of degrading real-world lignin, we developed new depolymerization processes to generate lignin breakdown products (LBP). We optimized LBP storage and composition analysis techniques, enabling accurate prediction of specific LBP compound integration into cell wall components. Overall, through the work funded by this grant we generated 20 manuscripts (17 published, 3 in review/preparation), methods for increased accuracy in metabolomics of aromatic compounds, multiple genetic tools for altering the R. opacus genome, genome scale models for predicting flux through metabolic pathways, as well as multi-omic data for community use. The work funded by this grant has increased the knowledge of aromatic degradation in bacteria and advanced our efforts to optimize R. opacus for lignin valorization.

09 BIOMASS FUELS↗

DOE OSTI2021

High Data Rate Detector for Neutron Reflectometer

Neutron reflectometers are a class of instruments that employ neutron diffraction for measuring the structure of thin films. The technique provides valuable information over a wide variety of scientific and technological applications including chemical aggregation, polymer and surfactant adsorption, structure of thin film magnetic systems, biological membranes, etc. Such instruments are considered to be one of the most important in the neutron science field. Newer facilities place growing demands on the count rate capability of the specialized neutron detectors required. Proportional Technologies completed the Phase I effort successfully with a fully operational prototype detector built at PTI and tested at the CG1A neutron beam of the High Flux Isotope Reactor (HFIR, Oak Ridge, TN). The prototype incorporated 3 panels of 14 copper-walled cells each (total of 42 cells), each lined with 1.3 μm of 10B4C. The detector was tested for efficiency, spatial resolution, count rate linearity, uniformity, overlap and scatter. Testing revealed stable operation, uniform response across cells, and successful resolution of individual cells. The maximum count rate tested in the 3 panels combined was 590 kHz, limited by a deadtime of about 1 μs in the digital electronics. The local rate measured in a single cell showed no deadtime losses up to 810 cps/mm2, indicating that a rate of 20 Mhz can be supported in the 308-cell detector planned for Phase II.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2023

In-situ and ex-situ characterization of ion-irradiated AM materials

Additive manufacturing (AM) has attracted increasing attention in recent years as a new way of making high-quality components for nuclear reactors. While AM materials are compositionally similar to their conventionally produced counterparts, they do possess different microstructures, such as dislocation cells and chemical inhomogeneity, that can lead to different mechanical properties and performance behavior. In this study, the irradiation response of AM materials was investigated. In-situ and ex-situ ion irradiations were performed on AM316L and AM316H stainless steels (SS) at 300 and 600°C. The influence of the dislocation cell structure on the evolution of irradiation-induced dislocation loops was evident at 600ºC, but was much weaker at 300ºC. No voids were observed with the in-situ ion irradiation up to 10 dpa at both temperatures. Post-irradiation energy dispersive spectroscopy showed radiation-induced segregation (RIS) near grain boundaries and the formation of Cr-rich oxides throughout the matrix. The extent of segregation at dislocation cell walls varies with dose. Nanoindentation tests performed on the AM316L SS irradiated at 600ºC showed a complex dose dependence with softening at low doses and hardening at high doses.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2023

Mechanistic Modeling of Creep and Aging for Time Extrapolation in LPBF 316 SS - LANL

A polycrystal constitutive model was extended to quantify the effects heterogeneity in the microstructure, porosity, and internal stresses on the mechanical response (creep, tensile) of 316H steel processed by additive manufacturing. The starting point is a recently developed and fully calibrated advanced microstructuresensitive mechanistic constitutive model fit to literature data pertaining to conventionally processed steels. The model is embedded within the full field fast Fourier transform framework (LApx) and several hundred simulations were performed. Synthetic microstructures with different grain aspect ratios were generated using the Neper package to study the role of grain morphology on the mechanical responses. The effect of initial cell interior dislocation density, cell-wall density, precipitate content, porosity, and internal stresses on creep rates are quantified for different polycrystalline microstructures. The study allowed to prospectively quantify the role of distinct features of the microstructure on the mechanical response under tension and creep loading scenarios. Critically it is found that minor anisotropies in the tensile response of samples, emanating from the aspect ratio of grains correlated into significant differences in creep rate as a function of loading directions. The study also allows to identify initial microstructure porosities below which the materials response only moderately degraded by the initial microstructure.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Development of Spectroscopic Tools for Nuclear Forensics Signatures Development

Diversion of nuclear materialsfrom legitimate commercial processes for use by nefarious actors is a frightening and surreptitious problem. Smuggled nuclear material can be used to manufacture a simple radiological dispersion device (RDD) and potentially incorporated into the development of a nuclear weapon. With some frequency, smuggled nuclear material is interdicted in foreign countries as actors cross border checkpoints. Nuclear material interdicted in this way can be analyzed using a variety of tools. Plutonium-239 is commonly used as the fissile material in nuclear weapon production as an alternative to uranium-235. Plutonium in a production, refining, or finishing facility will exist in many forms including oxide precursors (PuF4, PuF3, Pu oxalate, etc.), oxide, and metal. The ability to identify plutonium in each of these forms and determine properties, characteristics, or history of these materials is crucial for determining if the processes occurring in a nuclear facility are legitimate or not. This presentation will focus on the development and application ofspectroscopic tools developed at SRNL using doubled-walled cells (DWC) to characterize Pu-bearing compounds. Advances in the use of vibrational spectroscopy techniques (Raman and IR), UV-VIS-SWIR diffuse reflectance spectroscopy, gamma emission spectroscopy, luminescence spectroscopy, laser-induced breakdown spectroscopy in conjunction with XRD and SEM in the characterization of Pu-bearing compounds will be presented with emphasis in material processing history.

Villa-Aleman, Eliel↗

DOE OSTI2024

Defect Production and Microstructural Feature Impact for Radiation Damage in Additively Manufactured 316 Stainless Steel

This milestone presents multi-scale modeling research results for additively manufactured 316 stainless steel. A combination of phase field, cluster dynamics, molecular dynamics, and density functional theory with machine learning is used, allowing for predictions of radiation-driven microstructural evolution in additively manufactured 316 stainless steel over a range of temperatures, damage rates, neutron spectra, and microstructures, and supporting the development of combined ion and neutron irradiation for material qualification. Informed by ion irradiation and neutron irradiation results across the Advanced Materials and Manufacturing Technologies program, we investigate the unique aspects of radiation-driven microstructure evolution in additively manufactured 316 stainless steel. In particular, we focus on understanding the impact of carbon concentration (varying, for example, between the 316L and 316H standards) on void formation; radiation-induced segregation at dislocation cells and grain boundaries; and the evolution of dislocation loops and network dislocation populations. We find that the unique characteristics of the additively manufactured microstructures must be accounted for in understanding the evolution of dislocation populations under thermal and irradiation conditions, such as the variation in sink strengths arising due to the variation in dislocation density. We also find that the radiation-induced segregation of Cr and Ni to grain boundaries and cell walls differs due to the differences in their defect sink biases. We also find that increasing the Ni content can slow vacancy diffusion, which may provide a mechanism for the observed reduction in transient swelling rate for austenitic Fe-Cr-Ni alloys with increasing Ni content. In addition, ion irradiations have shown that increasing carbon content in 316 SS results in a larger population of smaller voids, suggesting reduced vacancy diffusion. Our results show that the carbon content of additively manufactured 316 SS has a significant impact on the migration rate of defect clusters. The presence of carbon atoms results in carbon-vacancy trapping, significantly reducing the diffusion rate of vacancies. Carbon atoms may also be trapped near the surface of a void, which may reduce void growth by trapping vacancies that diffuse toward the void.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

In-situ and ex-situ characterization of irradiated AM materials

This study investigates the irradiation performance of laser powder bed fusion (LPBF) 316L and 316H stainless steels (SS), and their wrought counterparts. While LPBF 316L has been more studied, LPBF 316H is relatively new, with little prior data on its irradiation behavior. The research involved fabricating, preparing, irradiating, and characterizing six materials: LPBF 316L (two variants), LPBF 316H (two variants), and wrought 316L and 316H. LPBF materials were subjected to various heat treatments, including solution annealing and stress relief, and were irradiated using in-situ and ex-situ ion techniques at temperatures of 300°C and 600°C, with doses ranging from 0.2 dpa to 25 dpa. Under ex-situ irradiation with 4 MeV Ni 2+ ions at 600°C, the dislocation cell structures in LPBF316L-1 and LPBF316H-1 gradually evolved into a uniform dislocation network. At a low irradiation dose (0.2 dpa), the cell structures were still partially visible. At 2 dpa, a uniform dislocation network formed, though remnants of the original cell structure were still discernible as contrast domains. At 5 dpa and 10 dpa, even the contrast domains vanished. For irradiation at 300°C, the cell structure was still clearly visible at 0.2 dpa for LPBF316L-1. For LPBF316H-1, the dislocation cell structure was less apparent at the same dose but was still recognizable. With further increase in dose at 300°C, the dislocation cell walls were completely replaced by irradiation-induced defects and no longer visible. Void formation was observed for irradiation at 600°C. At 2 dpa, no evident voids were observed in either LPBF316L-1 or LPBF316H-1.

36 MATERIALS SCIENCE↗