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DOE OSTI2025

A chain stretch-based gradient-enhanced model for damage and fracture in elastomers

Similar to quasi-brittle materials, it has been recently shown that elastomers can exhibit a macroscopically diffuse damage zone that accompanies the fracture process. In this study, we introduce a stretch-based gradient-enhanced damage (GED) model that allows the fracture to localize and also captures the development of a physically diffuse damage zone. This capability contrasts with the paradigm of the phase field method for fracture, where a sharp crack is numerically approximated in a diffuse manner. Capturing fracture localization and diffuse damage in our approach is achieved by considering nonlocal effects that encompass network topology, heterogeneity, and imperfections. These considerations motivate the use of a statistical damage function dependent upon the nonlocal deformation state. From this model, fracture toughness is realized as an output. While GED models have been classically utilized for damage modeling of structural engineering materials (e.g., concrete), they face challenges when trying to capture the cascade from damage to fracture, often leading to damage zone broadening (de Borst and Verhoosel, 2016). This deficiency contributed to the popularity of the phase-field method over the GED model for elastomers and other quasi-brittle materials. Other groups have proceeded with damage-based GED formulations that prove identical to the phase-field method (Lorentz et al., 2012), but these inherit the aforementioned limitations. To address this issue in a thermodynamically consistent framework, we implement two modeling features (a nonlocal driving force bound and a simple relaxation function) specifically designed to capture the evolution of a physically meaningful damage field and the simultaneous localization of fracture, thereby overcoming a longstanding obstacle in the development of these nonlocal strain- or stretch-based approaches. Here, we discuss several numerical examples to understand the features of the approach at the limit of incompressibility, and compare them to the phase-field method as a benchmark for the macroscopic response and fracture energy predictions.

Elastomers↗

DOE OSTI2026

Radiation Damage Mechanisms in Oxide-Based Solid Electrolytes

Ion implantation is a promising approach to mitigate dendrite formation in metal anode solid-state batteries by modifying the chemical and mechanical properties of oxide-based electrolyte surfaces such as Li 7 La 3 Zr 2 O 12 (LLZO). Yet, the detailed atomistic mechanisms and potentially adverse side effects of ion implantation remain poorly understood. In this study, we used molecular dynamics simulations to elucidate the evolution of radiation-induced damage in LLZO. The results reveal that radiation damage is primarily driven by recoils from heavy ions in the lattice, producing antisite defect clusters whose density decreases as recoil energy increases, a counterintuitive finding that highlights complex cascade fragmentation. Radiation-induced disruption to the crystal sublattice connectivity, especially in the La–O network critical for Li-ion transport, leads to degradation in ionic pathways at low energies, while higher energy cascades can form new conduction pathways via enhanced Zr–O network connectivity. These findings provide a mechanistic foundation for optimizing ion implantation strategies that balance disruption of the lattice for surface modification for dendrite resistance with preservation of essential ionic conductivity.

Defects↗

DOE OSTI2023

Storm-DEPART (Damage Estimate Prediction and Recovery Tool)

Storm-DEPART (Damage Estimate Prediction and Restoration Tool): Each year hurricanes and tropical storms in the United States damage critical infrastructure assets, disrupt the services they provide, and cause millions to billions of dollars in economic impacts due to extended recovery times. The Storm-DEPART tool and analytical output enable more impactful data-driven decision-making capabilities and strengthen national-level disaster preparedness, response, and recovery. Storm-DEPART, built through multi-month collaboration between Entergy and INL, combines Entergy’s critical infrastructure inventory data with weather forecasts to predict damages to Electric utility’s assets due to natural disasters and the estimated recovery support needed, including time, materials, and resource allocation. In the event of an approaching hurricane, this innovative solution can assess potential damage to power generation capacity, transmission grids, distribution networks, and communications assets from wind bands, storm surge, and flooding. With more effective predictions, Entergy can more efficiently allocate resources to mitigate impacts and optimize recovery for customers. Storm-DEPART also allows Electric utilities the ability to apply a planning scenario and model expected damage to better inform infrastructure restoration needs leading to enhance system resiliency. The technology is fully transferrable to other electric utilities with the same damage estimating challenges. The INL team is working on the evolution of Storm-DEPART to include ice event damage prediction framework.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Storm-DEPART (Damage Estimate Prediction and Recovery Tool)

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2025

Coupled 2D MHD and runaway electron fluid simulations of SPARC disruptions

Runaway electrons (REs) generated during disruption events in tokamaks can carry mega-Ampère level currents, potentially causing damage to plasma-facing components. Understanding RE evolution during disruption events is important for evaluating strategies to mitigate RE damage. Using two-dimensional toroidally symmetric magnetohydrodynamic (MHD) simulations in M3D-C1, which incorporates a fluid RE model evolved self-consistently with the bulk MHD fluid, we examine the seeding and avalanching of REs during disruptions in the SPARC tokamak – a compact, high-field, high-current device designed to achieve a fusion gain Q > 2 in deuterium–tritium plasmas. The M3D-C1 simulations of unmitigated disruptions demonstrate RE plateau formation and peaking of the final current density, which agree well with the results of lower-fidelity reduced RE fluid models. This work provides the first systematic comparison and benchmarking of different primary sources, including activated tritium beta decay and Compton scattering, in SPARC disruption simulations with self-consistent MHD and RE coupling.

Compton scattering↗

DOE OSTI2021

Damage Modeling of Solid Oxide Fuel Cells Accounting for Redox Effects

This work applies a multiscale mechanistic damage model developed for brittle ceramics and implemented in commercial finite element (FE) packages via user subroutines to study progressive damage in solid oxide fuel cells (SOFC) subjected to thermomechanical loading under normal operating and shutdown conditions including redox effects. The damage model captures the micromechanics of stiffness reduction due to material porosity change and microcracking and integrates the as-obtained stiffness reduction law into a continuum damage mechanics (CDM) formulation for the evolution of microcracks up to fracture. The volumetric “swelling” that occurs during redox is treated in constitutive modeling similarly to thermal expansion, but swelling strains are irreversible. Furthermore, this damage model was first validated through predictions of strength and stress-strain response for the SOFC electrode materials. Next, it has been applied to predict the potential for degradation in a generic planar SOFC stack with large active area cells. Multicell stack models were simulated in both co-flow and counter-flow configurations. In addition, a constant temperature redox cycle was also simulated to capture overall cell electrode damage due to volumetric swelling of the nickel (Ni)-based anode in the anode-supported cells.

25 ENERGY STORAGE↗

DOE OSTI2021

Development of High Capacity Energy Storage Materials

Hydrogen fuel cells have the potential to offer energy and power density advantages over lithium ion batteries in automotive and portable power applications when paired with an appropriate hydrogen storage system. Development of the ideal hydrogen storage material has been immensely sought after but plagued by limitations present in each type of material. These limitations typically include nonidealistic operational temperatures, low capacities, excessive costs, lack of reversibility, or evolution of impurities which irreversibly damage fuel cell performance. Many complex metal hydrides possess suitable hydrogen capacities but unfortunately suffer from impurity release. In order to address this problem, our team has explored in-situ catalyst doping of alkali metal amides to demonstrate methodologies to reduce ammonia release. The incorporation of iridium metal in lithium amide significantly reduces the ammonia release and decomposes the ammonia to provide additional hydrogen. Furthermore, we demonstrate, for the first time, high resistance of low temperature fuel cells to ammonia in comparison with typical proton exchange membrane fuel cells. The utilization of these two approaches in tandem provides a novel pathway for the development and implementation of high capacity energy storage materials for fuel cell applications.

25 ENERGY STORAGE↗

DOE OSTI2025

Proton radiation effects in indium oxide using cascade molecular dynamics simulations

Metal oxide (MO) semiconductors, characterized by their wide band gaps and notable charge transport properties, are promising candidates for electronic applications in extreme environments, including near-Earth space. However, atomistic simulations of radiation–matter interactions in MOs remain challenging due to the limitations of existing interatomic potentials, which often fail to capture both the short-range repulsive forces essential for radiation damage modeling and the long-range electrostatic effects governing defect evolution. In this work, we develop a customized interatomic potential tailored for radiation damage simulations in indium oxide (In 2 O 3 ) as a model system, a representative MO material. Our potential integrates the Ziegler-Biersack-Littmark potential to accurately describe short-range interactions with Buckingham and Coulombic potentials to account for long-range forces. We perform molecular dynamics simulations of low-energy proton irradiation using this custom potential. We employ the primary knock-on atom (PKA) cascade method to study atomic displacements and primary defect formation. Simulations were conducted for 1 keV proton irradiation in four randomly chosen directions, and PKA-driven defect analyses at 5, 10, and 15 keV to examine the effects of direction and energy level on damage generation. Our results provide insight into the impact of irradiation direction and energy level on the cascade evolution and defect formation mechanisms.

Atomistic simulations↗

DOE OSTI2024

Modeling nuclear waste disposal in crystalline rocks at the Forsmark and Olkiluoto repository sites – Evaluation of potential thermal–mechanical damage to repository excavations

We conduct coupled thermo-hydro-mechanical modeling of a KBS-3V repository design in crystalline rocks, using data and conditions from the Forsmark in Olkiluoto repository sites in Sweden and Finland. The study focuses on repository performance related to the impact of thermal and hydraulic evolution on the potential for thermal–mechanical damage to underground repository excavations. For the designs and conditions considered at the Forsmark and Olkiluoto repository sites, the simulations show a peak temperature well under the adopted performance target of a 100°C maximum temperature, whereas there is still a high potential for thermal–mechanical damage to the KBS-3V waste deposition holes. The thermal–mechanical damage is much more likely if rock permeability is so low that it delays saturation and swelling of bentonite-clay-based backfill beyond the time for the thermal–mechanical peak, which occurs 50 to 100 years after nuclear waste deposition. We also found that sidewalls of the KBS-3V emplacement tunnels are vulnerable to tensile fracturing due to the combined effect of thermal stressing and backfill swelling. The study highlights a strong interaction between bentonite-based backfill and host rock through capillary suction along with induced rock desaturation. A careful design and selection of the bentonite-clay-based backfill materials for KBS-3V tunnels and deposition holes can facilitate a timely saturation and backfill swelling that in turn can minimize thermal–mechanical damage.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2024

Exploring the effect of ELM and code-coupling frequencies on plasma and material modeling of dynamic recycling in divertors

Abstract Integrated modeling of plasma-surface interactions provides a comprehensive and self-consistent description of the system, moving the field closer to developing predictive and design capabilities for plasma facing components. One such workflow, including descriptions for the scrape-off-layer plasma, ion-surface interactions and the sub-surface evolution, was previously used to address steady-state scenarios and has recently been extended to incorporate time-dependence and two-way information flow. The new model can address dynamic recycling in transient scenarios, such as the application presented in this paper: the evolution of W samples pre-damaged by helium and exposed to ELMy H-mode plasmas in the DIII-D DiMES. A first set of simulations explored the effect of ELM frequency. This study was discussed in detail in this conference’s proceedings and is summarized here. The 2nd set of simulations, which is the focus of this paper, explores the effect of code-coupling frequency. These simulations include initial SOLPS solutions converged to the inter-ELM state, ion impact energy ( E in ) and angles ( A in ) calculated by hPIC2, and an improved heat transfer description in Xolotl. The model predicts increases in particle fluxes and decreases in heat fluxes by 10%–20% with the coupling time-step. Compared with the first set of simulations, the less shallow impact angle leads to smaller reflection rates and significant D implantation. The higher fraction of implanted flux (and deeper), in particular during ELMs, increases the accumulated D content in the W near-surface region. Future expansion of the workflow includes coupling to hPIC2 and GITR to ensure accurate descriptions of E in and A in , and W impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1988

Interfaces in polymer, ceramic, and metal matrix composites; Proceedings of the Second International Conference on Composite Interfaces (ICCI-II), Cleveland, OH, June 13-17, 1988

The present conference on interfacial factors in advanced composite materials discusses such topics in their development status and properties as silane coupling, the electrochemical and plasma-surface treatment of carbon fibers, fiber surface-analytical techniques, polymer molecular scale characterization by atom-probe field-ion microscopy, the study of carbon fiber-epoxy resin interface interactions by means of labeling techniques, and the surface tailoring of SiC by ion implantation. Also discussed are developments in laser light-scattered photoelasticity, microstructural evolutions under heat treatment and radiation damage, TEM for composites, the interfaces of carbon fiber-reinforced Al composites, the influence of the interface on macroscopic composite properties, and the status of the theoretical understanding of composite interfaces.

Ishida, Hatsuo↗

NASA NTRS1999

Radiation: microbial evolution, ecology, and relevance to mars missions

Ultraviolet (UV) radiation has been an important environmental parameter during the evolution of life on Earth, both in its role as a mutagen and as a selective agent. This was probably especially true during the time from 3.8 to 2.5 billion years ago, when atmospheric ozone levels were less than 1% of present levels. Early Mars may not have had an "ozone shield" either, and it never developed a significant one. Even though Mars is farther away from the Sun than the Earth, a substantial surficial UV flux is present on Mars today. But organisms respond to dose rate, and on Mars, like on Earth, organisms would be exposed to diurnal variations in UV flux. Here we present data on the effect of diurnal patterns of UV flux on microbial ecosystems in nature, with an emphasis on photosynthesis and DNA synthesis effects. These results indicate that diurnal patterns of metabolism occur in nature with a dip in photosynthesis and DNA synthesis in the afternoon, in part regulated by UV flux. Thus, diurnal patterns must be studied in order to understand the effect of UV radiation in nature. The results of this work are significant to the success of human missions to Mars for several reasons. For example, human missions must include photosynthetic organisms for food production and likely oxygen production. An evolutionary approach suggests which organisms might be best suited for high UV fluxes. The diurnal aspect of these studies is critical. Terraforming is a potential goal of Mars exploration, and it will require studies of the effect of Martian UV fluxes, including their diurnal changes, on terrestrial organisms. Such studies may suggest that diurnal changes in UV only require mitigation at some times of day or year.

Review, Tutorial↗

DOE OSTI2020

Evaluation of radiation hardness of semiconductor materials against alpha particles for an API detector

An Associated Particle Imaging (API) system consists of a high vacuum chamber where deuterium ions are accelerated on a tritium-loaded target, resulting in alpha particles and neutrons emitted back-to-back, the latter escaping the chamber and used, for example, for tomography of a high-Z sample. An accurate determination of the alpha position is crucial to determine the trajectory of the neutron. Existing API systems have several limitations which a semiconductor-based API detector placed inside the vacuum chamber should not present. The semiconductor material can be either silicon or diamond. In particular, large and fast signals are generated by the alpha interactions in these materials. A pixelated API detector will measure the time and hit position of the alphas produced in the reaction. However, during the lifetime of the generator, the semiconductor detector will be exposed to an intense flux of alpha particles that will degrade its performance over time. To assess the radiation hardness of silicon and diamond against the alpha particles, we exposed single diodes made of either of the two materials to a 5 MeV alpha flux generated by an 241Am radioactive source. During irradiation, the diodes were biased and mounted on current-sensitive preamplifier boards. We have therefore been able to measure insitu the evolution of the waveforms as the damage was accumulating in their substrates.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2022

Fundamental Investigations into the Properties and Performance of Advanced Materials

Intelligent engineering designs require an accurate understanding of material behavior, since any uncertainties or gaps in knowledge must be counterbalanced with heightened factors of safety, leading to overdesign. Therefore, building better structures and pushing the performance of new components requires an improved understanding of the thermomechanical response of advanced materials under service conditions. This dissertation provides fundamental investigations of several advanced materials: thermoset polymers, a common matrix material for fiber-reinforced composites and nanocomposites; aluminum alloy 7075-T6 (AA7075-T6), a high-performance aerospace material; and ceramic matrix composites (CMCs), an advanced composite for extreme-temperature applications. To understand matrix interactions with various interfaces and nanoinclusions at their fundamental scale, the properties of thermoset polymers are studied at the atomistic scale. An improved proximity-based molecular dynamics (MD) technique for modeling the crosslinking of thermoset polymers is carefully established, enabling realistic curing simulations through its ability to dynamically and probabilistically perform complex topology transformations. The proximity-based MD curing methodology is then used to explore damage initiation and the local anisotropic evolution of mechanical properties in thermoset polymers under uniaxial tension with an emphasis on changes in stiffness through a series of tensile loading, unloading, and reloading experiments. Aluminum alloys in aerospace applications often require a fatigue life of over 109 cycles, which is well over ii the number of cycles that can be practically tested using conventional fatigue testing equipment. In order to study these high-life regimes, a detailed ultrasonic cycle fatigue study is presented for AA7075-T6 under fully reversed tension-compression loading. The geometric sensitivity, frequency effects, size effects, surface roughness effects, and the corresponding failure mechanisms for ultrasonic fatigue across different fatigue regimes are investigated. Finally, because CMCs are utilized in extreme environments, oxidation plays an important role in their degradation. A multiphysics modeling methodology is thus developed to address the complex coupling between oxidation, mechanical stress, and oxygen diffusion in heterogeneous carbon fiber-reinforced CMC microstructures.

Schichtel, Jacob J.↗

DOE OSTI2024

A non-isothermal breakage-damage model for plastic-bonded granular materials incorporating temperature, pressure, and rate dependencies

Plastic-bonded granular materials (PBM) are widely used in industrial sectors, including building construction, abrasive applications, and defense applications such as plastic-bonded explosives. The mechanical behavior of PBM is highly nonlinear, irreversible, rate dependent, and temperature sensitive governed by various micromechanical attributions such as grain crushing and binder damage. This paper presents a thermodynamically consistent, microstructure-informed constitutive model to capture these characteristic behaviors of PBM. Key features of the model include a breakage internal variable to upscale the grain-scale information to the continuum level and to predict grain size evolution under mechanical loading. In addition, a damage internal state variable is introduced to account for the damage, deterioration, and debonding of the binder matrix upon loading. Temperature is taken as a fundamental external state variable to handle non-isothermal loading paths. The proposed model is able to capture with good accuracy several important aspects of the mechanical properties of PBM, such as pressure-dependent elasticity, pressure-dependent yield strength, brittle-to-ductile transition, temperature dependency, and rate dependency in the post-yielding regime. Furthermore, the model is validated against multiple published datasets obtained from confined and unconfined compression tests, covering various PBM compositions, confining pressures, temperatures, and strain rates.

Breakage↗

DOE OSTI2024

A Brief Review of the Impact of Neutron Irradiation Damage in Tungsten and Its Alloys

Neutron irradiation poses a substantial challenge in the development and application of tungsten (W) and its alloys, predominantly in the framework of nuclear fusion and fission environments. Although W is well-acknowledged for its unique properties like its high melting temperature and higher resistance to sputtering, transmutation products, such as Re and Os, form and impact the alloy properties as a result of neutron irradiation. This transmutation effect accompanied by significant microstructure damage due to neutron irradiation can lead to the significant degradation of mechanical properties. This review surveys the literature focusing on the microstructural modifications post-irradiation and its impacts on the irradiation hardening. This review provides insights into the elaborative understanding on the neutron radiation damage on W and W alloys by exploring the microstructural evolution and hardness changes post-irradiation. The gaps and future opportunities for understanding neutron radiation damage in W are briefly summarized.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Sapphire advanced mitigation process: wet etch to expose sub-surface damage and increase laser damage resistance and mechanical strength

In this study, a novel, to the best of our knowledge, method of wet chemical etching of sapphire workpieces (such as optics, wafers, windows, and cones), called the sapphire advanced mitigation process (or sapphire AMP), has been developed that exposes sub-surface mechanical damage created during the optical fabrication process and significantly enhances the surface laser damage resistance (> 2×) and mechanical strength (up to ~ 2.6×). Sapphire AMP involves first treating the workpiece with a mixture of sulfuric and phosphoric acid ([H 2 SO 4 ]:[H 3 PO 4 ]= 1 : 3) at 220°C, followed with phosphoric acid at 160°C, then with sodium hydroxide base (NaOH) and surfactant at 40°C, and finally with a high-pressure deionized water spray rinse. Sapphire AMP has been demonstrated on both A- and C-plane sapphire workpieces. The mechanism of this etch process involves the reaction of the sapphire (Al 2 O 3 ) surface with sulfuric acid (H 2 SO 4 ) forming aluminum sulfate [Al2(SO4)3], which has low solubility. The high phosphoric acid content in the first and second steps of sapphire AMP results in the efficient conversion of Al 2 (SO 4 ) 3 to aluminum phosphate (AlPO 4 ), which is very soluble, greatly reducing reaction product redeposition on the workpiece surface. Sapphire AMP is shown to expose sub-surface mechanical damage on the sapphire surface created during the grinding and polishing processes, whose etched morphology has either isotropic or anisotropic evolution depending on the nature of the initial surface damage. Sapphire AMP was also designed to remove the key known surface, laser absorbing precursors (namely, foreign chemical impurities, the fracture surface layer of preexisting sub-surface damage, and reaction product or foreign species redeposition or precipitation). Static and sliding indention induced surface microfractures on sapphire are shown after sapphire AMP to have a significant decrease in the fast photoluminescence intensity (a known metric for measuring the degree of laser damaging absorbing precursors). In addition, the onset of laser damage (at 351 nm 3 ns) on sapphire AMP treated workpieces was shown to increase in fluence from ~ 4 to >9.5J/cm 2 . Finally, biaxial ball-on-ring mechanical tests on sapphire disks showed an increase in the failure stress from 340 MPa (with pre-existing 28 µm flaws) to ~ 900MPa after sapphire AMP, which is attributed to the blunting of the surface microfractures.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Physiology of Highly Radioresistant Escherichia coli After Experimental Evolution for 100 Cycles of Selection

Ionizing radiation (IR) is lethal to most organisms at high doses, damaging every cellular macromolecule via induction of reactive oxygen species (ROS). Utilizing experimental evolution and continuing previous work, we have generated the most IR-resistant Escherichia coli populations developed to date. After 100 cycles of selection, the dose required to kill 99% the four replicate populations (IR9-100, IR10-100, IR11-100, and IR12-100) has increased from 750 Gy to approximately 3,000 Gy. Fitness trade-offs, specialization, and clonal interference are evident. Long-lived competing sub-populations are present in three of the four lineages. In IR9, one lineage accumulates the heme precursor, porphyrin, leading to generation of yellow-brown colonies. Major genomic alterations are present. IR9 and IR10 exhibit major deletions and/or duplications proximal to the chromosome replication terminus. Contributions to IR resistance have expanded beyond the alterations in DNA repair systems documented previously. Variants of proteins involved in ATP synthesis (AtpA), iron-sulfur cluster biogenesis (SufD) and cadaverine synthesis (CadA) each contribute to IR resistance in IR9-100. Major genomic and physiological changes are emerging. An isolate from IR10 exhibits protein protection from ROS similar to the extremely radiation resistant bacterium Deinococcus radiodurans, without evident changes in cellular metal homeostasis. Selection is continuing with no limit to IR resistance in evidence as our E. coli populations approach levels of IR resistance typical of D. radiodurans.

63 RADIATION, THERMAL, AND OTHER ENVIRON. POLLUTAN↗