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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

High burn-up spent nuclear fuel transport reliability investigation

Transportation packages for spent nuclear fuel (SNF) must meet safety requirements under normal and accident conditions as specified by federal regulations. During road or rail transportation, SNF will experience unique conditions that could affect the structural integrity of the cladding due to vibrational and impact loading. Lack of SNF inertia-induced dynamic fatigue data, especially for the high burn-up (HBU) SNF systems, has brought significant challenges to quantify the reliability of SNF during transportation with a high degree of confidence. To address this shortcoming, Oak Ridge National Laboratory (ORNL) developed a SNF vibration testing protocol without fuel pellets removal, which has provided significant insight regarding the dynamics of mechanical interactions between pellet and cladding. This research has provided a detailed understanding about the effect of loading rate and loading mode on the fatigue damage evolution of HBU SNF under normal conditions of transport (NCT). Static and dynamic loading experimental data were generated for SNF under simulated transportation environments using a cyclic integrated reversible-bending fatigue tester (CIRFT), an enabling hot-cell testing technology developed at ORNL. SNF flexural tensile strength and fatigue S-N data from pressurized water reactors (PWRs) and boiling water reactor (BWR) HBU SNF are presented in this paper, including the potential effects of pellet-cladding interface bonding, hydride reorientation, and thermal annealing to SNF vibration reliability. The data presented here can be used to meet the nuclear industry and U.S. Nuclear Regulatory Commission needs in safety of SNF transportation operations.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2020

Temperature threshold for preferential bubble formation on grain boundaries in tungsten under in-situ helium irradiation

Understanding a material's radiation tolerance requires examining its performance under different irradiation conditions. In this work, we investigate the radiation tolerance in terms of helium bubble damage in tungsten irradiated in-situ with 16 keV helium at 1073 K and 1223 K. Damage evolution represented by helium bubble density, size and total change in volume in the grain matrices and the grain boundaries are quantified as a function of fluence. Preferential large bubble formation and a higher change in volume on the grain boundaries occurred at 1223 K, suggesting faster migration of certain helium-vacancy complexes as confirmed by a diffusion-reaction model.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Simulating ice-shelf extent using damage mechanics

Abstract Inaccurate representations of iceberg calving from ice shelves are a large source of uncertainty in mass-loss projections from the Antarctic ice sheet. Here, we address this limitation by implementing and testing a continuum damage-mechanics model in a continental scale ice-sheet model. The damage-mechanics formulation, based on a linear stability analysis and subsequent long-wavelength approximation of crevasses that evolve in a viscous medium, links damage evolution to climate forcing and the large-scale stresses within an ice shelf. We incorporate this model into the BISICLES ice-sheet model and test it by applying it to idealized (1) ice tongues, for which we present analytical solutions and (2) buttressed ice-shelf geometries. Our simulations show that the model reproduces the large disparity in lengths of ice shelves with geometries and melt rates broadly similar to those of four Antarctic ice shelves: Erebus Glacier Tongue (length ~ 13 km), the unembayed portion of Drygalski Ice Tongue (~ 65 km), the Amery Ice Shelf (~ 350 km) and the Ross Ice Shelf (~ 500 km). These results demonstrate that our simple continuum model holds promise for constraining realistic ice-shelf extents in large-scale ice-sheet models in a computationally tractable manner.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Unveiling Swift Heavy Ion Track Morphology in Sr-Based High-Entropy Perovskites

The incorporation of multiple cations on a single lattice site in the high-entropy oxides is considered the key driving factor for modifying the known atomic-level response to energetic ion irradiation due to the presence of structural disorder; however, these effects are not well-understood yet. In this work, we present atomic-level insight into irradiation-induced nanoscale phase transformations in a perovskite-structured high-entropy oxide, Sr(Zr 0.2 Sn 0.2 Ti 0.2 Hf 0.2 Nb 0.2 )O 3 (Sr(HE)O 3 ), subjected to 774 MeV swift Xe heavy ions, where damage is dominated by inelastic ion−lattice interactions. While these ions generally are known to create nanoscale disordered channels, “ion tracks”, along the penetration direction in the material, this study shows the formation of discontinuous and partially recrystallized ion tracks in Sr(HE)O 3 . Compared to SrTiO 3 irradiated under identical energy loss conditions, the ion tracks in Sr(HE)O 3 exhibit significantly reduced diameters and a markedly different interfacial structure. Notably, the crystalline−amorphous interface in Sr(HE)O 3 shows minimal lattice distortion, confined to approximately 2−3 monolayers, in contrast to the extended disordered shell commonly observed in SrTiO 3 . Using in situ atomic-resolution electron microscopy, we further demonstrate that the amorphous/disordered regions within Sr(HE)O 3 ion tracks remain highly stable under electron irradiation, whereas tracks in SrTiO 3 readily recrystallize. This enhanced stability is attributed to the dominance of structural and chemical complexity arising from multiple B-site cations, which suppress defect migration and templated recrystallization driven by electronic excitations and local heating. Overall, this study highlights how high-entropy oxide chemistry fundamentally reshapes irradiation damage evolution, offering insights into defect formation and phase stability under extreme conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Damage tolerance of nuclear graphite at elevated temperatures

Nuclear-grade graphite is a critically important high-temperature structural material for current and potentially next generation of fission reactors worldwide. It is imperative to understand its damage-tolerant behaviour and to discern the mechanisms of damage evolution under in-service conditions. Here we perform in situ mechanical testing with synchrotron X-ray computed micro-tomography at temperatures between ambient and 1,000 °C on a nuclear-grade Gilsocarbon graphite. We find that both the strength and fracture toughness of this graphite are improved at elevated temperature. Whereas this behaviour is consistent with observations of the closure of microcracks formed parallel to the covalent-sp 2 -bonded graphene layers at higher temperatures, which accommodate the more than tenfold larger thermal expansion perpendicular to these layers, we attribute the elevation in strength and toughness primarily to changes in the residual stress state at 800–1,000 °C, specifically to the reduction in significant levels of residual tensile stresses in the graphite that are ‘frozen-in’ following processing.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Opposite correlations between cation disordering and amorphization resistance in spinels versus pyrochlores

Understanding and predicting radiation damage evolution in complex materials is crucial for developing next-generation nuclear energy sources. Here, using a combination of ion beam irradiation, transmission electron microscopy and X-ray diffraction, we show that, contrary to the behaviour observed in pyrochlores, the amorphization resistance of spinel compounds correlates directly with the energy to disorder the structure. Using a combination of atomistic simulation techniques, we ascribe this behaviour to structural defects on the cation sublattice that are present in spinel but not in pyrochlore. Specifically, because of these structural defects, there are kinetic pathways for the relaxation of disorder in spinel that are absent in pyrochlore. This leads to a direct correlation between amorphization resistance and disordering energetics in spinel, the opposite of that observed in pyrochlores. Furthermore, these results provide new insight into the origins of amorphization resistance in complex oxides beyond fluorite derivatives.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Evidence for percolation diffusion of cations and reordering in disordered pyrochlore from accelerated molecular dynamics

Diffusion in complex oxides is critical to ionic transport, radiation damage evolution, sintering, and aging. In complex oxides such as pyrochlores, anionic diffusion is dramatically affected by cation disorder. However, little is known about how disorder influences cation transport. Here, we report results from classical and accelerated molecular dynamics simulations of vacancy-mediated cation diffusion in Gd 2 Ti 2 O 7 pyrochlore, on the microsecond timescale. We find that diffusion is slow at low levels of disorder, while higher disorder allows for fast diffusion, which is then accompanied by antisite annihilation and reordering, and thus a slowing of cation transport. Cation diffusivity is therefore not constant, but decreases as the material reorders. We also show that fast cation diffusion is triggered by the formation of a percolation network of antisites. This is in contrast with observations from other complex oxides and disordered media models, suggesting a fundamentally different relation between disorder and mass transport.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

A review of displacement cascade simulations using molecular dynamics emphasizing interatomic potentials for TPBAR components

This review explores molecular dynamics simulations for studying radiation damage in Tritium Producing Burnable Absorber Rod (TPBAR) materials, emphasizing the role of interatomic potentials in displacement cascades. Recent machine learning potentials (MLPs), trained on quantum data, enhance prediction accuracy over traditional models like EAM. We highlight temperature, PKA energy, and composition effects on damage evolution in TPBAR components, recommending suitable potentials and discussing advancements for materials in extreme radiation environments.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Interface microstructure effects on dynamic failure behavior of layered Cu/Ta microstructures

Abstract Structural metallic materials with interfaces of immiscible materials provide opportunities to design and tailor the microstructures for desired mechanical behavior. Metallic microstructures with plasticity contributors of the FCC and BCC phases show significant promise for damage-tolerant applications due to their enhanced strengths and thermal stability. A fundamental understanding of the dynamic failure behavior is needed to design and tailor these microstructures with desired mechanical responses under extreme environments. This study uses molecular dynamics (MD) simulations to characterize plasticity contributors for various interface microstructures and the damage evolution behavior of FCC/BCC laminate microstructures. This study uses six model Cu/Ta interface systems with different orientation relationships that are as- created, and pre-deformed to understand the modifications in the plasticity contributions and the void nucleation/evolution behavior. The results suggest that pre-existing misfit dislocations and loading orientations (perpendicular to and parallel to the interface) affect the activation of primary and secondary slip systems. The dynamic strengths are observed to correlate with the energy of the interfaces, with the strengths being highest for low-energy interfaces and lowest for high-energy interfaces. However, the presence of pre-deformation of these interface microstructures affects not only the dynamic strength of the microstructures but also the correlation with interface energy.

42 ENGINEERING↗
DOE OSTI2015

Insights into dynamic processes of cations in pyrochlores and other complex oxides

Complex oxides are critical components of many key technologies, from solid oxide fuel cells and superionics to inert matrix fuels and nuclear waste forms. In many cases, understanding mass transport is important for predicting performance and, thus, extensive effort has been devoted to understanding mass transport in these materials. However, most work has focused on the behavior of oxygen while cation transport has received relatively little attention, even though cation diffusion is responsible for many phenomena, including sintering, radiation damage evolution, and deformation processes. Here, we use accelerated molecular dynamics simulations to examine the kinetics of cation defects in one class of complex oxides, A₂B₂O₇ pyrochlore. In some pyrochlore chemistries, B cation defects are kinetically unstable, transforming to A cation defects and antisites at rates faster than they can diffuse. When this occurs, transport of B cations occurs through defect processes on the A sublattice. Further, these A cation defects, either interstitials or vacancies, can interact with antisite disorder, reordering the material locally, though this process is much more efficient for interstitials than vacancies. Whether this behavior occurs in a given pyrochlore depends on the A and B chemistry. Pyrochlores with a smaller ratio of cation radii exhibit this complex behavior, while those with larger ratios exhibit direct migration of B interstitials. Similar behavior has been reported in other complex oxides such as spinels and perovskites, suggesting that this coupling of transport between the A and B cation sublattices, while not universal, occurs in many complex oxide.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Simulating the Fracture of Notched Mortar Beams through Extended Finite-Element Method and Peridynamics

This paper simulates fracture in notched mortar beams under three-point bending using extended finite element method (XFEM) and peridynamics. A three-phase microstructure (i.e., cement paste, aggregates, and paste-aggregate interface) is used for constitutive modeling of the mortar to obtain the elastic properties for simulation. In the XFEM approach, the simulated homogenized elastic modulus is used along with the total fracture energy of the cement mortar in a damage model to predict the fracture response of the mortar including crack propagation and its fracture parameters (Mode I stress intensity factor, K IC and critical crack tip opening displacement, CTOD C ). The damage model incorporates a maximum principal stress-based damage initiation criteria and a traction-separation law for damage evolution. In the peridynamics approach, a bond-based model involving a prototype microelastic brittle (PMB) material model is used. The elastic properties and fracture energy release rates are used as inputs in the PMB model, along with the choice of peridynamic horizon size. Comparison with experimental fracture properties ( K IC , CTOD C ) as well as crack propagation paths from digital image correlation show that both the approaches yield satisfactory results, particularly for K IC and crack extension. Furthermore, both these methods can be adopted for fracture simulation of cement-based materials.

42 ENGINEERING↗
DOE OSTI2022

A continuum damage approach to spallation and the role of microinertia

Spall failure is of interest due to its prevalence in high strain rate problems in which the spallation is driven by the interaction of release waves. In this article, a porosity-based damage model that includes microinertial effects is used to examine spall failure. The model is successfully calibrated to plate impact-driven experiments and then used to evaluate experimental conditions producing more extreme strain rate conditions, such as those in laser-driven experiments. The incorporation of microinertia allows us to better understand the increase in apparent macroscopic spall strength seen at high strain rates. Correspondingly, we conclude that the incorporation of microinertial effects improves the model’s predictive capabilities. Microinertial effects result in more severe local tensile stresses that affect the damage evolution, and microinertia can play a significant role in the approach to the material’s ideal strength at extreme loading rates. Additionally, a preliminary parametric study is also carried out to investigate the role of microstructural aspects such as nucleation volume fraction and initial pore radius. One counter-intuitive result from the microinertial effects is that, for a given nucleation site volume fraction, having larger initial pore nucleation sites can lead to an improved macroscopic spall strength.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Thermokinetics of point defects in α-Fe 2 O 3

Abstract Point defect formation and migration in oxides governs a wide range of phenomena from corrosion kinetics and radiation damage evolution to electronic properties. In this study, we examine the thermodynamics and kinetics of anion and cation point defects using density functional theory in hematite ( α -Fe 2 O 3 ), an important iron oxide highly relevant in both corrosion of steels and water-splitting applications. These calculations indicate that the migration barriers for point defects can vary significantly with charge state, particularly for cation interstitials. Additionally, we find multiple possible migration pathways for many of the point defects in this material, related to the low symmetry of the corundum crystal structure. The possible percolation paths are examined, using the barriers to determine the magnitude and anisotropy of long-range diffusion. Our findings suggest highly anisotropic mass transport in hematite, favoring diffusion along the c -axis of the crystal. In addition, we have considered the point defect formation energetics using the largest Fe 2 O 3 supercell reported to date.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Native and radiation induced point defects in AlN and Sc-doped AlN

Herein, we have performed first-principles calculations to investigate the electronic structure, configurations, formation, and binding energies of native and radiation induced point defects in pristine and Sc-doped wurtzite AlN. For the native defects, the nitrogen vacancy has the lowest formation energy in p-type material while the aluminum vacancy has the lowest formation energy in n-type material which is consistent with the previous studies. Several interstitial defect structures were modeled for Al, N, and Sc atoms. The effects of charge state on their relative stability were investigated. The binding energy of Sc with point defects was calculated and found to be dependent strongly on the defect type and charge state. The results obtained are discussed in light of the possible Sc effects on the radiation damage evolution in AlN. Thus the attraction of Sc atom to N vacancy and both Al and N interstitials reduces their mobility and increases Frenkel pair recombination distance.

36 MATERIALS SCIENCE↗
DOE OSTI2013

SolidSpheral

SolidSpheral is an extension of the Spheral open source meshless hydrodynamics method. SolidSpheral adds the capability to model solid materials using analytic equations of state, and a simple damage model to allow for the modeled materials to undergo dynamic damage evolution. SolidSpheral is a distributed parallel code employing MPI for the parallel framework.

Owen, J.M.↗
DOE OSTI2026

Roadrunner

SAND2026-17073O Roadrunner software provides a comprehensive platform for simulating the mechanical behavior of crystalline materials under various loading conditions, allowing users to investigate the effects of dislocation slip hardening and damage evolution. Developed as a fork of the Multiphysics Object Oriented Simulation Environment (MOOSE) software from Idaho National Laboratory, Roadrunner is optimized for high-performance computing and can simulate large-scale problems, enabling researchers to explore complex scenarios. Its applications include material design and optimization in aerospace and automotive industries, investigation of failure mechanisms in structural materials, and development of predictive models for crystalline materials under various loading conditions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Lim, Hojun [Sandia National Lab. (SNL-CA), Livermo↗
DOE OSTI2023

Recent progress on understanding the temperature-dependent irradiation resistance ranking among NiFe, NiCoCr, and NiCoFeCr alloys: A review

Systematic temperature-effects investigations on damage evolution in ion-irradiated Ni-based concentrated solid-solution alloys (CSAs) are pivotal to provide reliance on their use in nuclear applications. Here, in search of the origin behind the temperature-dependent irradiation resistance ranking among equiatomic NiFe, NiCoCr and NiCoFeCr alloys, we have compared, previously experimental and theoretical published data involving ion irradiation experiments performed on these alloys with new ion channeling results from ion-irradiated NiCoFeCr at 500 K. Moreover, the current results are compared with independent theoretical calculations and relevant TEM results from literature, which allow us to suggest that the lower migration energy of vacancies in NiCoCr, as compared with those in NiFe and NiCoFeCr, is the reason behind why NiCoCr is no longer outperforming NiFe under ion irradiation above 300 K.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2015

Nonlinear Ultrasonic Techniques to Monitor Radiation Damage in RPV and Internal Components

The objective of this research is to demonstrate that nonlinear ultrasonics (NLU) can be used to directly and quantitatively measure the remaining life in radiation damaged reactor pressure vessel (RPV) and internal components. Specific damage types to be monitored are irradiation embrittlement and irradiation assisted stress corrosion cracking (IASCC). Our vision is to develop a technique that allows operators to assess damage by making a limited number of NLU measurements in strategically selected critical reactor components during regularly scheduled outages. This measured data can then be used to determine the current condition of these key components, from which remaining useful life can be predicted. Methods to unambiguously characterize radiation related damage in reactor internals and RPVs remain elusive. NLU technology has demonstrated great potential to be used as a material sensor – a sensor that can continuously monitor a material’s damage state. The physical effect being monitored by NLU is the generation of higher harmonic frequencies in an initially monochromatic ultrasonic wave. The degree of nonlinearity is quantified with the acoustic nonlinearity parameter, β, which is an absolute, measurable material constant. Recent research has demonstrated that nonlinear ultrasound can be used to characterize material state and changes in microscale characteristics such as internal stress states, precipitate formation and dislocation densities. Radiation damage reduces the fracture toughness of RPV steels and internals, and can leave them susceptible to IASCC, which may in turn limit the lifetimes of some operating reactors. The ability to characterize radiation damage in the RPV and internals will enable nuclear operators to set operation time thresholds for vessels and prescribe and schedule replacement activities for core internals. Such a capability will allow a more clear definition of reactor safety margins. The research consists of three tasks: (1) materials sensing and monitoring; (2) physics-based materials and damage evolution modeling; and (3) remaining life estimation by integrating sensing, modeling and uncertainty.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗