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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 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Dynamic and static corrosion of chromium-alumina refractory in simulated nuclear waste glass

Monofrax® K-3, a chromium–alumina refractory, is widely used in nuclear waste glass melters due to its high durability. However, aggressive vitrification conditions still lead to corrosion that limits melter lifespan. Here, this study investigates two key corrosion modes, subsurface and melt-line corrosion, under static and dynamic conditions, using a custom setup enabling precise control of melt velocity and temperature. Experimental results, interpreted using diffusion-limited dissolution models, show that (i) subsurface corrosion increases by approximately 10% per mm/s increase in melt velocity, while melt-line corrosion remains virtually unaffected, (ii) corrosion rate dependence on temperature is inversely proportional to melt viscosity, and (iii) glass composition affects both corrosion modes similarly, based on Cr 2 O 3 , Al 2 O 3 , and alkali contents. The experimental data also allowed the determination of diffusion coefficients of major dissolving species, which were found to be consistent between the melt-line and subsurface corrosion models, indicating their suitability for future CFD studies.

12 - MGMT OF RADIOACTIVE AND NON-RADIOACTIVE WASTE↗
DOE OSTI2023

Understanding the Effect of Electrochemical Properties and Microstructure on the Microgalvanic Corrosion of Mg Alloys via Phase-Field Simulations

In this work, we apply a phase-field model to gain insights into the corrosion behavior of Mg alloys. Specifically, we study the effect of electrochemical properties of the materials and their environment and the spatial distribution of second phases in a magnesium alloy. To this end, we perform sensitivity analyses in which we separately vary the exchange current density and corrosion potential of the second phase, as well as the electrolyte conductivity. We describe the effects of these parameters on the corrosion current and the resulting corrosion-front morphology. We also confirm that the ratio between the Wagner length, calculated for the anodic phase, and the initial width of the anodic domain is a good predictor of the morphological characteristic of the corroding surface. In addition, we examine the effect of the microstructure on the corrosion behavior in both 2D and 3D systems by varying the shape, size, and distribution of the second-phase regions. Our findings provide insights into the influence of the two-phase microstructure on the corrosion behavior in a magnesium alloy.

Electrochemistry↗
DOE OSTI2022

Mechanism of chlorine-induced stress corrosion cracking of two 304 SS heats in simulated marine environment through in situ X-ray tomography and diffraction: Role of deformation induced martensite and crack branching

In this work, In-situ synchrotron x-ray tomography and diffraction experiments were conducted on two heats of 304SS undergoing chlorine-induced stress-corrosion-cracking (CISCC) in a simulated marine environment. The role of deformation induced martensite on CISCC was investigated through diffraction analysis where no significant amount of martensite was found to form during CISCC, indicating that it may not play a significant role in affecting the process. Tomography combined with stress-intensity analysis revealed the influence of stress-intensity on branching types with single crack growth, micro-branching, and macro-branching. Post experimental electron microscopy characterization revealed the presence of FeCl 2 , CrCl 2 , and NiCl 2 ·6H 2 O compounds at the crack, which infers a dissolution mechanism during the experiment. A dissolution mechanism highlighting the synergy between stress and corrosion was proposed to explain chlorine-induced stress-corrosion-cracking and crack branching.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Initial steady-state core simulation capability or thermal and pool-type molten salt reactors, coupling reactor physics, thermal-hydraulics, and evolving chemistry

This report presents the development and validation of an initial steady-state multiphysics capability for molten salt reactors (MSRs) under the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program in Fiscal Year 2025. The framework integrates neutronics, thermal-hydraulics, species transport, and thermochemistry to capture the coupled dynamics of liquid-fueled systems. Implementation and testing were performed on two representative designs: the Molten Salt Reactor Experiment (MSRE), a thermal-spectrum, channeled-flow reactor, and the Lotus Molten Salt Reactor (L-MSR), a fast-spectrum, pool-type reactor. The modeling suite employs Griffin for reactor physics and depletion, Pronghorn and SAM for thermal-hydraulics, Thermochimica for chemistry, and Saline for thermophysical properties, with benchmarking and validation carried out against historical MSRE data, experimental flow-loop measurements, and reference depletion calculations from Monte Carlo codes. The framework demonstrated the ability to reproduce key reactor behaviors including temperature feedback, reactivity losses, delayed neutron precursor transport, xenon poisoning, and redox potential evolution. The results confirm the feasibility and accuracy of the coupled models in predicting steady-state and selected transient MSR behaviors. This latter ones are used in this report as a proxy indicating that the steady-state models from which the transient starts are accurate. For MSRE, validation showed good agreement with pump start-up and natural circulation tests, while for the L-MSR, benchmarking confirmed hydraulic calibration and consistency of neutronics–thermal coupling. The tools also provided new insights into species transport, noble metal deposition, and salt solidification dynamics. On the Xenon transport front, the code is validated against the steady state Xenon poisoining measurement and showed good agreement with the experimental value. Identified areas for future work include advanced void transport modeling, three-dimensional simulations, improved alloy corrosion models, and tighter integration with high-fidelity Monte Carlo codes. These developments provide a foundation for high-fidelity MSR simulations that can support reactor design optimization, safety assessments, and long-term operational strategies.

42 - ENGINEERING↗
DOE OSTI2020

Development of neural network force fields for corrosion studies

To fully understand the chemistry and physics of corrosion, novel methods of simulation must be developed. One approach is designing machine learning (ML) algorithms integrated with density functional theory to develop adaptive force fields to gain insight into corrosion behavior namely at the surface of metal oxides. Current methods of modeling corrosion are slow due to the computational cost of resolving both reaction mechanics and mass transport processes. Machine learning methods can be implemented to obtain structure-activity relationships at both the molecular and bulk scale while still retaining the accuracy of density functional theory (DFT) and significantly decreasing the time needed for simulations of complex chemical processes in the various environments of corrosion. Multiscale models are needed for corrosion studies to fully understand its processes not only at the atomic length scale (chemical bonding, energies, and forces), but also at the nano and meso length scales (solid-state physics and material science processes). Current methods of study include DFT, molecular dynamics, and Monte Carlo. The limitation of DFT is that only a small number of atoms or molecules can be simulated at that level of theory. Density functional theory is used to study the electronic structure of atoms and molecules, and calculate the force component of each atom. However, these calculations are limited to about 1000 atoms. Custom periodic boundary conditions (PBC) can be used to describe the various environments and defects that affect the atomic forces to produce a large data set from which a training set can be derived. Machine learning can be utilized to overcome the barrier of modeling macroscopic and multi-scale processes from ab initio calculations through the development of adaptive force fields. Local environments determine the atomic forces of a given system, therefore adaptive force fields must be created to produce reliable quantum mechanical calculations. This can be achieved by developing a learning algorithm that uses the mapped atomic forces or fingerprint as an input to produce energies and magnetic moments as output. A systematic approach was used to begin to build a data set in order to accurately describe the atomic forces in various environments. In Figure 4 below, a simple PBC cell of Fe{sub 2}O{sub 3} was first optimized. A surface optimization was performed next, followed by a hydroxylated surface optimization. Once this calculation has converged, the adsorption of halide species to the hydroxylated surface will be investigated. TensorFlow is an open source platform for machine learning developed by Google. Using a high level application program interface (API) such as Keras allows for building and training ML models easily in a number of different environments and languages. For this project, a neural network was developed within Anaconda in Python. Future Work: Further development of reference data set; Refining neural network and learning algorithm; Fingerprinting atomic environment to enable mapping of atomic force components; Choosing appropriate training set from reference data; Learning from training set and enabling non-linear mapping of training set fingerprints and the atomic forces; Estimation of uncertainty to identify ranges of outside applicability; Testing and analysis of molecular dynamic simulations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Corrosion Resistance of 309L Stainless Steel Claddings on Carbon Steel Produced with Wire-Fed Directed Energy Deposition

Additive manufacturing (AM) tools are capable of applying overlay austenitic stainless steel (SS) claddings to carbon steel components. The benefits of this approach over arc welding include a smaller heat-affected zone, residual stress reduction, and material savings. In particular, wire-directed energy deposition is a suitable technique because of its low material cost and high rate of production compared to other AM methods. However, metallurgical variations in composition, phase fraction, and microsegregation can potentially influence the corrosion behavior of such claddings. In this work, 309L SS is clad on carbon steel substrates and electrochemical methods are used to measure their general and pitting corrosion resistance in simulated marine environments (3.5 wt% NaCl solutions). Two-layer claddings are fabricated with four laser powers to understand the effects of bulk chemical composition, austenite/δ-ferrite phase fractions, and individual phase compositions on corrosion behavior. The two-layer claddings are compared to a single-layer cladding, wrought 304 SS, and the carbon steel substrate for a comprehensive assessment of corrosion performance. The two-layer claddings are remarkably resistant to general corrosion in the 3.5 wt% NaCl environment because of their high Cr content (21.6 wt% to 23.3 wt% Cr). The single-layer cladding exhibits localized corrosion at unmixed Fe-rich peninsulas that originate at the dissimilar metal boundary and protrude into the first cladding layer. All two-layer claddings possess higher pitting corrosion resistance than wrought 304 SS, demonstrating their effectiveness as a corrosion-resistant barrier. Here, the pitting corrosion resistance is superior for claddings made with lower laser powers, due to low dilution and greater δ-ferrite contents.

36 MATERIALS SCIENCE↗
DOE OSTI2022

An electrochemical mesoscale tool for modeling the corrosion of structural alloys by molten salt

Understanding the impact of microstructure on corrosion rates can aid the development of corrosion-resistant alloys for molten salt reactors. Here in this work, we develop an electrochemical phase-field model for capturing the microstructure-dependent corrosion of structural alloys by molten salts. As a demonstration problem, we apply this model to capture the selective depletion of Cr from Ni-Cr grain boundaries during corrosion in molten FLiBe salt. We perform sensitivity analysis and model verification on 1D simulations to confirm that the model predicts diffusion-limited kinetics. The model is validated using 1D, 2D, and 3D simulations against experimental data for Ni-5Cr and Ni-20Cr corrosion in molten FLiBe. The 1D simulations predict the corrosion behavior with reasonable accuracy when using an effective diffusion coefficient that accurately represents the grain boundary diffusion. 2D simulations that represent the grain structure underpredict the corrosion. 3D simulations that represent the grain structure predict the corrosion with reasonable accuracy. The corrosion rate predicted by the 3D simulations is proportional to the average grain size at the alloy/salt interface.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2019

A space-time adaptive finite element method with exponential time integrator for the phase field model of pitting corrosion

In this paper we propose a space-time adaptive finite element method for the phase field model of pitting corrosion, which is a parabolic partial differential equation system consisting of a phase variable and a concentration variable. A major challenge in solving this phase field model is that the problem is very stiff, which makes the time step size extremely small for standard temporal discretizations. Another difficulty is that a high spatial resolution is required to capture the steep gradients within the diffused interface, which results in very large number of degrees of freedom for uniform meshes. To overcome the stiffness of this model, we combine the Rosenbrock–Euler exponential integrator with Crank–Nicolson scheme for the temporal discretization. Moreover, by exploiting the fact that the speed of the corroding interface decreases with time, we derive an adaptive time stepping formula. For the spatial approximation, we propose a simple and efficient strategy to generate adaptive meshes that reduces the computational cost significantly. Thus, the proposed method utilizes local adaptivity and mesh refinement for efficient simulation of the corrosive dissolution over long times in heterogeneous media with complex microstructures. We also present an extensive set of numerical experiments in both two and three dimensional spaces to demonstrate efficiency and robustness of the proposed method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Enhanced biomechanical performance of additively manufactured Ti-6Al-4V bone plates

As the global trauma fixation devices market expands rapidly, it is imperative to improve the production of fixation devices through enhanced design accuracy and fit for best performance and maximum patient comfort. Selective laser melting (SLM) is one of the mature additive manufacturing methods, which provides a viable route for the rapid production of such devices. In this work, the ability of SLM to produce near-net-shape parts, as desired for medical implants, was utilized for the fabrication of bone plates from Ti-6Al-4V alloy powder. Martensitic microstructure obtained after the printing of alloy resulted in poor ductility, limiting its application in the field of orthopedics. A specially designed repeated cyclic heating and cooling close to but below the β-transus was used to transform from acicular to a bimodal microstructure without the need for plastic deformation prior to heat treatment for improving the ductility. Bone plates subjected to this heat treatment were mechanically tested by means of tensile and 3-point bend tests and demonstrated large improvement in ductility, and the values were comparable to those similar plates prepared from wrought alloy. Other important properties required for implants were assessed, such as corrosion resistance in simulated body fluid and cytocompatibility in vitro using MC3T3-E1 cells. These results for the bone plate after heat treatment were excellent and similar to those of the additively manufactured and wrought plates. Taken together, the performance of the additively manufactured bone plates after subjecting to heat treatment was similar to those of bone plate manufactured using wrought alloy. These results have important implications for the fabrication of patient-specific metallic orthopedic devices using SLM without compromising their biomechanical performance by subjecting them to a tailored heat treatment.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Electrochemical Corrosion of SIMFUEL: Effects of dissolved H2 and noble metal particles

This report describes the results from electrochemical corrosion tests that were conducted using simulated spent fuel (SIMFUEL) materials comprised of UO2 and surrogate fission products. Two SIMFUEL compositions were tested to quantify the effect of noble metal inclusions and dissolved H2 on the UO2 dissolution rate. One material consisted of UO2 with added lanthanide oxides (UO2 N) and the other consisted of UO2 with added lanthanide oxides and noble metals (UO2-H) at concentrations to simulate high burnup fuel. The electrochemical corrosion tests on the SIMFUEL materials were conducted in aqueous electrolyte solutions (pH 10) that were either saturated with air or purged with a H2/Ar gas mixture to maintain a constant dissolved H2 concentration. The results from electrochemical corrosion tests on SIMFUEL can be applied to qualitatively understand and also quantify the separate effects of water chemistry and fuel composition on the degradation behavior of the UO2 matrix. Open circuit potential (OCP) measurements on a SIMFUEL material of known composition (i.e., known fraction of NMPs at the fuel surface) immersed in a known solution chemistry (i.e., pH, Eh, [O2], [H2]) at known temperature provide qualitative insight into the degradation behavior of the UO2 matrix. If the OCP is above the threshold potential at which the oxidative dissolution of U(IV) to U(VI) occurs, the SNF is expected to degrade by oxidative processes under the experimental conditions. The net currents that are measured during potentiostatic tests, during which the surface potential of the SIMFUEL material is fixed by a potentiostat, can be used to quantify the UO2 degradation rate and optimize the rate constant values used in the Fuel Matrix Degradation Model (FMDM) for half reactions that occur on the SNF surface. Specifically, electrochemical measurements enable the estimation of the total anodic current at ECORR–which is the surface potential at which the total anodic and total cathodic currents are equal–so that the rate constant values for key reactions can be calculated. The open circuit potential measurements, potentiostatic tests, surface property measurements (scanning electron microscopy images and electrochemical impedence spectroscopy plots), and solution elemental composition analyses are being performed to update and optimize the FMDM. A case study is presented herein to show how electrochemical corrosion test results and accompanying characterization results for the UO2 N material in air-saturated solution can be used to validate the SNF surface reaction module of the FMDM. Future electrochemical tests will be conducted to provide quantitative information on the effects of NM content (burnup), H2 concentration, water chemistry, temperature, and galvanic couples with cladding and EBS alloys on UO2 degradation that can be used to improve the accuracy and functionality of the FMDM.

Thomas, Sara↗
DOE OSTI2020

Numerical investigation of micro-galvanic corrosion in Mg alloys: Role of the cathodic intermetallic phase size and spatial distributions

Magnesium alloys are of increasing interest in structural applications due to their low-density, moderate specific strength and stiffness, recyclability, and high damping among other properties. However, the wide-scale applicability of magnesium alloys in structural applications has been limited due to many factors including its poor corrosion resistance. In this work, a numerical investigation to simulate the micro-galvanic corrosion behavior was performed to examine the influence of size and distribution of cathodic intermetallic phase (ß-Mg17Al12) in a Mg matrix. The ratio of cathodic to anodic surface area was kept constant in each simulation condition to understand the effect of size and spacing distributions. In general, fragmentation of a larger intermetallic particle into smaller ones was found to enhance the localized current density. However, the uniform distribution of this small intermetallic phase throughout the matrix was found to reduce the overall dissolution current density and hence, pitting corrosion severity.

Beura, Vikrant↗
DOE OSTI2025

Acceleration of Thermochemistry Solves in MOOSE and Pronghorn

This work focuses on the development and implementation of strategies to accelerate thermochemical calculations within MOOSE-based multiphysics simulations, particularly for applications in MSRs. We highlight the inherent complexity of nuclear materials, which require a multiscale approach to accurately model their behavior across various physical domains, including mechanical, chemical, and thermal phenomena. Thermochemical equilibrium calculations are crucial for predicting material properties and enhancing the fidelity of these simulations. The integration of Thermochimica, a Gibbs energy minimizer, into MOOSE allows for the direct minimization of Gibbs energy at every point on the mesh. However, the computational cost of such integration is significant. To address this, we explored acceleration strategies such as multi-threading support and the use of a thermodynamic ValueCache to reduce redundant calculations. Additionally, we investigated modifications to Thermochimica to enable phase constraints and improve its coupling with phase-field models, which are essential for simulating microstructural evolution and corrosion in MSR. These efforts aim to optimize the computational efficiency and accuracy of multiphysics simulations, thereby supporting the development of reliable and efficient nuclear materials for next-generation reactor technologies.

36 - MATERIALS SCIENCE↗
DOE OSTI2024

Critical mineral substitutions in IN617: A combined computational and experimental approach to performance evaluation and feasibility

Addressing the escalating demand for critical minerals (CMs) driven by global climate change initiatives, this study explores compositional modifications to Inconel 617 (IN617) by substituting cobalt (Co) with manganese (Mn) across various atomic percentages. Here, we conducted a computational feasibility study employing Molecular Dynamics (MD) simulations to provide strategic guidance for experimental validation. The simulations analyzed tensile strength and corrosion resistance for five modified compositions (M1 to M5) to identify optimal properties. Tensile tests on cubic simulation cells were performed to generate stress-strain curves, revealing the impact of Co replacement with Mn on tensile strength—a metric correlated with hardness. Oxygen penetration simulations were conducted to evaluate corrosion resistance, indicating that reduced oxygen penetration depth corresponds to enhanced resistance. Promising compositions underwent phase diagram calculations for assessing phase stability. The optimal composition (M1), characterized by high tensile strength and minimal oxygen penetration, was chosen for experimental validation using induction melting and friction stir consolidation techniques. The materials were further characterized using SEM-EDS, XRD, and Vickers hardness testing. Our findings suggest that Mn substitution in IN617 can yield mechanical performance at par with high-Co alloys in energy-critical applications.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Reduction of Methane Leaks through Corrosion Mitigation Pre-treatments for Pipelines with Field Applied Coatings

Corrosion of buried, coated steel pipelines transporting natural gas is a significant source of methane emissions, from pipeline venting required for maintenance and repairs and from pipeline leaks and incidents. Corrosion of steel under field applied coatings is an important safety concern for the pipeline industry. This project investigates the application of a field applied alloy over girth welds to mitigate external corrosion of buried coated steel pipelines. Various metallic coating options were considered, which were required to meet several criteria: (1) it must resist corrosion under open-circuit or mild cathodic protection conditions, (2) it must protect the substrate steel, and (3) it must not negatively affect the adhesion of the field coating. Finite element models and lab testing were performed of alloy coating compositions to identify promising alloy types underneath disbonded coatings. Polarization curves of coating alloys were generated to provide the boundary conditions for the COMSOL model to compute potential and current distributions around coated areas. Sacrificial and corrosion-resistant metal alloy coatings were evaluated and optimized using corrosion modeling and laboratory electrochemical testing, where aluminum alloy 5356 (5% Mg) and steel alloy B9 (9% Cr) were selected. Corrosion test coupons were designed and fabricated using thermal spray aluminum 5356 and welded B9 steel overlays on API 5L grade X42 line pipe steel. The corrosion test coupons, with simulated pipe coating damage, were tested in a laboratory soil box and a field pipeline site in Texas for 3-months. Corrosion test coupons were then tested for 6-months at field pipeline sites in Texas and Tennessee to quantify corrosion rates and performance of the aluminum and steel alloys under polyethylene tape and 2-part epoxy coatings, various coating holidays, and with and without cathodic protection.

03 NATURAL GAS↗
DOE OSTI2024

Wire arc additive manufactured A36 steel performance for marine renewable energy systems

Additive manufacturing has established itself to be advantageous beyond small-scale prototyping, now supporting full-scale production of components for a variety of applications. Despite its integration across industries, marine renewable energy technology is one largely untapped application with potential to bolster clean energy production on the global scale. Wave energy converters (WEC) are one specific facet within this realm that could benefit from AM. As such, wire arc additive manufacturing (WAAM) has been identified as a practical method to produce larger scale marine energy components by leveraging cost-effective and readily available A36 steel feedstock material. The flexibility associated with WAAM can benefit production of WEC by producing more complex structural geometries that are challenging to produce traditionally. Additionally, for large components where fine details are less critical, the high deposition rate of WAAM in comparison to traditional wrought techniques could reduce build times by an order of magnitude. In this context of building and supporting WEC, which experience harsh marine environments, an understanding of performance under large loads and corrosive environments must be understood. Hence, WAAM and wrought A36 steel tensile samples were manufactured, and mechanical properties compared under both dry and corroded conditions. Here, the unique microstructure created via the WAAM process was found to directly correlate to the increased ultimate tensile and yield strength compared to the wrought condition. Static corrosion testing in a simulated saltwater environment in parallel with electrochemical testing highlighted an outperformance of corroded WAAM A36 steel than wrought, despite having a slighter higher corrosion rate. Ultimately, this study shows how marine energy systems may benefit from additive manufacturing components and provides a foundation for future applications of WAAM A36 steel.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Corrosion Behavior of Zinc Cold Spray Coatings in a Simulated Natural Gas Environment Containing H2O, CO2, and H2S

The natural gas transmission pipeline network in the U.S. consists of approximately 300,000 miles, is made mainly of carbon steel, and was installed in the 1950s and 1960s. Understanding the pipeline steel behavior in natural gas will inform new pipeline designs and repurposing of existing pipelines. Sulfide stress cracking (SSC) is a problem for steel pipelines transporting natural gas or CO2 containing partial pressures of H2S higher than 0.3 kPa (0.05 psi). Therefore, the objective of this work is to mitigate internal corrosion in steel pipelines transporting natural gas containing H2S using cold spray coatings.

Belarbi, Zineb↗
DOE OSTI2022

Pitting Corrosion in 316L Stainless Steel Fabricated by Laser Powder Bed Fusion Additive Manufacturing: A Review and Perspective

Abstract 316L stainless steel (316L SS) is a flagship material for structural applications in corrosive environments, having been extensively studied for decades for its favorable balance between mechanical and corrosion properties. More recently, 316L SS has also proven to have excellent printability when parts are produced with additive manufacturing techniques, notably laser powder bed fusion (LPBF). Because of the harsh thermo-mechanical cycles experienced during rapid solidification and cooling, LPBF processing tends to generate unique microstructures. Strong heterogeneities can be found inside grains, including trapped elements, nano-inclusions, and a high density of dislocations that form the so-called cellular structure. Interestingly, LPBF 316L SS not only exhibits better mechanical properties than its conventionally processed counterpart, but it also usually offers much higher resistance to pitting in chloride solutions. Unfortunately, the complexity of the LPBF microstructures, in addition to process-induced defects, such as porosity and surface roughness, have slowed progress toward linking specific microstructural features to corrosion susceptibility and complicated the development of calibrated simulations of pitting phenomena. The first part of this article is dedicated to an in-depth review of the microstructures found in LPBF 316L SS and their potential effects on the corrosion properties, with an emphasis on pitting resistance. The second part offers a perspective of some relevant modeling techniques available to simulate the corrosion of LPBF 316L SS, including current challenges that should be overcome.

Voisin, T. (ORCID:0000000287462659)↗