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At least 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Atomic-level mechanisms of short-circuit diffusion in materials

This paper reviews the recent progress in understanding the atomic mechanisms of short-circuit diffusion along materials interfaces, such as grain and interphase boundaries, as well as lattice and interfacial dislocations/disconnections. Recent atomistic computer simulations have shown that short-circuit diffusion is dominated by collective atomic rearrangements in the form of strings and rings of mobile atoms. The process is dynamically heterogeneous in space and time and has many features in common with atomic dynamics in supercooled glass-forming liquids. We discuss examples of grain boundary, interphase boundary, and dislocation diffusion in metals and alloys, including the solute effect on the diffusion rates and mechanisms. Interphase boundaries are exemplified by Al–Si interfaces with diverse orientation relationships and atomic structures. The hierarchy of short-circuit diffusion paths in materials is reviewed by comparing the rates of grain boundary, interphase boundary, and dislocation diffusion. Future directions in the field of short-circuit diffusion in defect core regions are discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Role of Grain Boundary Structure and Chemistry in Materials Failure

The objective of this project was to reveal how we can design materials with a tunable mechanical behavior through interface engineering. To do so we focused on understanding slip transmission across internal surfaces and how it relates to the strength and chemistry of the internal surface. In doing so we followed an interdisciplinary approach that employed theory, experiments and molecular dynamic (MD) simulations. Our guideline was that interfaces are characterized by their own mechanically induced interface parameter. New dislocation-grain boundary interaction mechanisms were revealed and the strengthening effects of non-traditional interfaces. We began studying simple grain boundaries in Fe systems, and then moved on to newly explored systems such as graphene-metal and nanolayer composites.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Numerical and experimental characterization of twin transmission across grain boundaries along the forward and lateral directions

Pervasive deformation twinning and transmission events across grain boundaries (GBs) affect the strength and failure of hexagonal close-packed (HCP) magnesium. A three-dimensional twin can transmit along the twinning shear direction, (forward), and along the direction perpendicular to both the twinning plane normal and the shear direction, (lateral). For the first time, phase-field calculations and electron backscatter diffraction (EBSD)-based statistical analysis are combined to investigate the effect of the twinned grain boundary characteristics on twin transmission (TT) along the forward and lateral directions. This combined analysis reveals that TT propensity decreases with increasing misorientation angle across the GB for both forward and lateral directions. Also, the TT is more favorable along the lateral than along the forward direction. Twin transmission seems harder across GBs with a misorientation axis closer to the twin -direction than the other directions ( and ). Further, the PF calculations reveal that, at the onset of a transmission process, the crystallography tends to be preserved in the case of lateral transmission, whereas, in the forward transmission case, the transmitted twin punches straight through the GBs and its morphology prevails. Additionally, the EBSD analysis finds that pure forward and lateral transmissions do not occur often, yet reveals a preference for lateral propagation consistent with PF simulations. Further, the local twin transmission configurations observed in the actual material do not correspond to pure tilt or twist GBs, which are most commonly considered as model cases.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Phase Pattern Formation in Grain Boundaries

Here, in this Letter, we derive conditions that predict the existence of two-phase periodic-pattern grain boundary structures that are stable against coarsening. While previous research has established that elastic effects can lead to phase pattern formation on crystal surfaces, the possibility of stable grain boundary structures composed of alternating grain boundary phases has not been previously analyzed. Our theory identifies the specific combination of grain boundary and materials properties that enable the emergence of patterned grain boundary states and shows that the dislocation content of grain boundary phase junctions, absent in surface phenomena, weakens the stability of the patterned structures. The predictions of the theory are tested using a model copper grain boundary that exhibits multiple phases and two-phase pattern formation. We discuss how, similarly to surfaces, elastic effects associated with grain boundary phase junctions have profound implications for how grain boundary phases transform.

36 MATERIALS SCIENCE↗
DOE OSTI2021

High radiation tolerance of an ultrastrong nanostructured NiCoCr alloy with stable dispersed nanooxides and fine grain structure

The present paper reports the irradiation behavior of nanostructured NiCoCr medium entropy alloy enhanced by Y-Hf-O nanooxides and fine grains produced by powder metallurgy. Ion beam irradiation to a peak dose of 130 dpa at 580°C produced neither detectable void swelling nor irradiation-induced hardening, in contrast to significant void swelling and property degradation of single phase NiCoCr concentrated solid-solution alloy under the similar irradiation condition. The dispersed nanooxides and high density of grain boundaries act as defect sinks that effectively annihilate irradiation-induced interstitials and vacancies. Furthermore, high-density nanooxides maintain their crystalline structures and stabilize the grain boundaries during irradiation.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Investigation of Abnormal Level Control Oscillations in a BWR Feedwater System

In the long-term operation of nuclear power plants, the aging of systems, structures, and components can lead to maintenance issues that must be dealt with to maintain cost-effective plant operations. One common issue affecting the currently operated boiling water reactors is the onset of unexpected level oscillations in feedwater heaters. This phenomenon can cause excessive cycling of drain valves and lead to premature failures. In this work, we develop a dynamic model of a set of feedwater heaters to determine the root cause of oscillations observed in an operating plant. Simulation results of various transient scenarios were used to investigate the effects of the controller parameters, boundary conditions, and possible valve and instrument issues. The analysis led to the conclusion that the most likely causes of the observed self-sustained oscillations in the system are the nonlinear behaviors of the drain valve and the level transmitter induced by degraded equipment condition. In conclusion, a partial plug of the pressure line used for level sensing in the system can account for a significant deadtime in the level transmitter, a nonlinear effect shown to induce self-sustained oscillatory behaviors.

Boiling water reactors↗
DOE OSTI2022

Doping Metallic Grain Boundaries to Control Atomic Structure and Damage Tolerance (Final Report)

The interfaces between crystals, known as grain boundaries, often act as sites for crack and void nucleation during plastic deformation of metallic materials. While it is known that interfacial character and structural state can greatly influence this damage nucleation process, the current level of control over such details is extremely limited. The objective of this project was to obtain a fundamental understanding of how metallic grain boundary structure can be controlled through intelligent doping, with the idea of inducing planned grain boundary phases or complexions. The effect of complexion structure on dislocation accommodation mechanisms was studied, to improve the field’s understanding of damage nucleation at interfaces. While mechanical damage was the primary focus, the project showed that amorphous complexions can also improve a material’s resistance to radiation damage, providing a single materials design concept that can address multiple important technological areas. This research used a combination of computational, experimental, and characterization techniques to isolate and understand the importance of nanoscale grain boundary structure and interfacial chemistry. The fundamental insights provided by this project enable the creation of advanced engineering metals with improved damage tolerance.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Observations of Boundary Layer Convergence Lines and Associated Updrafts in the U.S. Southern Great Plains

Abstract Boundary layer convergence lines (CLs) are highly effective at deep-convection initiation (DCI), suggesting that their associated updraft properties differ from those of more widespread turbulent updrafts in the planetary boundary layer (PBL). This study exploits observations at the Atmospheric Radiation Measurement Southern Great Plains (ARM SGP) observatory in Oklahoma from 2011 to 2016 to quantify CL properties and their relation to turbulent PBL eddies preceding CL arrival. Two independent methods for estimating CL properties are developed at two locations in the SGP region, both relying on the assumption of a 2D circulation in the CL-normal plane but using different combinations of instruments. The first (the radar method) relies mainly on scanning radar data and is applied to 61 CLs passing near a high-resolution scanning radar based in Nardin, Oklahoma, while the second (the surface method) relies mainly on surface wind data and is applied to 68 CLs crossing the SGP facility in nearby Lamont, Oklahoma. Mean daytime (1000–1900 LST) CL width (∼2 km) and convergence magnitude (∼0.003 s −1 ) are similar for both methods, and mean daytime CL depth is ∼0.75 km. The two methods disagree at night (0000–1000 and 1900–2400 LST), where the surface method estimates wider and weaker CLs than the radar method. This difference may stem from the radar beam overshooting the shallow, highly stable nocturnal PBL. The largest CL updrafts are slightly wider (∼20%) and stronger (∼40%) than the largest PBL updrafts in the pre-CL period, generating 50%–100% larger updraft mass fluxes over most of the PBL depth. Significance Statement Deep convection is commonly initiated by boundary layer convergence lines (CLs), which are associated with intense surface-based wind convergence and strong updrafts that may lift air to saturation. Although CLs form regularly, they are far less common than ordinary, short-lived turbulent thermals in the daytime boundary layer. To better understand why CLs are so effective at deep-convection initiation, we observationally quantify their morphologies and strengths and compare these properties to those of surrounding turbulent updrafts. Perhaps surprisingly, the CLs are found to exhibit only slightly larger scales and strengths as the turbulent updrafts. Although these marginal increases help to explain the preference for storms to initiate along CLs, they likely are not the whole story.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2020

The Effects of Field Line Curvature (FLC) Scattering on Ring Current Dynamics and Isotropic Boundary

Abstract In the ring current dynamics, various loss mechanisms contribute to the ring current decay, including losses to the upper atmosphere through particle precipitation. This study implements the field line curvature (FLC) scattering mechanism in a kinetic ring current model and investigates its role in precipitating ions into the ionosphere during the 17 March 2013 storm. Simulation results indicate that (1) the FLC scattering process exerts on energetic ions on the nightside where the magnetospheric configuration is more stretching. It is more effective on heavy ions (e.g., O + ). These ion losses thereafter lead to a faster recovery of the ring current. (2) The FLC‐associated ion precipitation mainly occurs in the outer region (L > 5 for protons and L > 4.5 for oxygen ions) on the nightside. The O + precipitation takes places in a wider region than protons although its intensity is much lower. Comparisons with POES observations suggest that more proton precipitation is needed in the inner region. This is probably caused by the less stretched configuration in the simulation that prevents more precipitation. It may also imply that other loss process is required in the model such as wave‐particle interactions. (3) The storm time precipitating proton flux of tens of keV due to the FLC scattering sometimes becomes comparable to that of electrons on the nightside, although electrons usually dominate the ionospheric energy deposition from the midnight eastward toward the dayside. (4) The FLC scattering process seems to be capable of explaining the formation of isotropic boundary in the ionosphere during the investigated event.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Simulated effect of defect volume and location on very high cycle fatigue of laser beam powder bed fused AlSi10Mg

This study quantifies the interaction between volumetric defect location and size on the very high cycle fatigue (VHCF) of laser beam powder bed fused (LB-PBF) AlSi10Mg. Crystal plasticity finite element method (CPFEM) simulations were used to investigate the effects of defect location and size on the driving force for crack initiation. The CPFEM model was calibrated against uniaxial and cyclic experimental data of LB-PBF AlSi10Mg. Defect characteristics were informed by experimental data from the specimens produced in various geometries to create realistic representative volume elements (RVEs) with equivalent volume fractions of defects. By embedding defects of varying sizes and locations within the RVEs, fatigue indicator parameters (FIPs) were calculated to analyze the impact of defects’ characteristics on fatigue performance. Different combinations of defect volume and locations were generated for various microstructure instantiations, providing insight into extreme value fatigue responses. Larger defect volumes located on free surfaces consistently generated the highest FIPs, suggesting defect size and boundary proximity intensify stress concentration effects. RVEs with multiple smaller defects produced lower FIPs than those with single large critical defects. These findings underscore the critical role of defect characteristics on fatigue life, providing a foundation for future predictive modeling in fatigue-sensitive AM applications.

AlSi10Mg↗
DOE OSTI2020

Stability and Control of Burning Tokamak Plasmas with Resistive Walls (Second Year Report/ Final Report)

This research will focus on quantitative prediction of the stability, control, and equilibrium state evolution in toroidal burning plasmas. The stability of long pulse burning plasmas is highly sensitive to the physics of resonant layers in the plasma, sources of momentum and ow, kinetic effects of energetic particles, and boundary conditions at the wall, including feedback control and error fields. In ITER in particular, the low toroidal ow equilibrium state, sustained primarily by energetic alpha particles from fusion reactions, will require the consideration of all of these key elements to predict quantitatively the stability and evolution. The principal investigators on this proposal are leading experts in the relevant theoretical and computational areas, and aim to perform computations guided by analytic modeling, to address this physics in realistic configurations. The overall goal is to understand the key physics mechanisms that describe resistive toroidal burning plasmas, surrounded by a resistive wall, under active feedback control. With the physics of the energetic ions, resonant layers, resistive wall, and toroidal momentum transport included, this study will extend from recent publications in theory and simulation of individual effects and move toward predictive modeling for burning plasmas.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗
DOE OSTI2023

Stability and Control of Burning Tokamak Plasmas with Resistive Walls (Final Report)

This research has focused on quantitative prediction of the stability, control, and equilibrium state evolution in toroidal burning plasmas. The stability of long pulse burning plasmas is highly sensitive to the physics of resonant layers in the plasma, sources of momentum and flow, kinetic effects of energetic particles, and boundary conditions at the wall, including feedback control and error fields. In ITER in particular, the low toroidal flow equilibrium state, sustained primarily by energetic alpha particles from fusion reactions, will require the consideration of all of these key elements to predict quantitatively the stability and evolution. The principal investigators on this proposal are leading experts in the relevant theoretical and computational areas, and aimed to perform computations guided by analytic modeling, to address this physics in realistic configurations. The overall goal is to understand the key physics mechanisms that describe resistive toroidal burning plasmas, surrounded by a resistive wall, under active feedback control. With the physics of the energetic ions, resonant layers, resistive wall, and toroidal momentum transport included, this study will extend from recent publications in theory and simulation of individual effects and move toward predictive modeling for burning plasmas.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

Center for Tokamak Transients Simulations

The major goals for the Center for Tokamak Transients Simulations (CTTS) were to develop detailed numerical simulations of disruptive transients in tokamak experiments and to use them in theoretical studies of the thermal-quench (TQ) and current-quench (CQ) phases of disruption. The University of Wisconsin-Madison component of CTTS contributed relevant development for the NIMROD code (https://nimrodteam.org) and applied it to disruptions that involve global vertical displacement. Code-development contributions include boundary conditions that represent sheath effects which occur when tokamak plasma is in contact with the surrounding vessel wall during vertical displacement events (VDEs). We also implemented a reduced model of energetic runaway electrons (REs) to simulate the effect of these energetic electrons on the CQ phase of tokamak disruptions. Our computations of VDEs include 2D and 3D verification through benchmarks with two other widely used macroscale plasma simulation codes, M3D-C1 and JOREK. Over nonlinear evolution to the final termination of plasma current, the 2D simulation results on magnetic axis location, toroidal current, and halo current track each other well. With the 3D benchmark computation, all three codes found the same qualitative behavior of the asymmetric instabilities having increasing growth rate after contact with the wall, followed by nonlinear excitation of other toroidal harmonics. Our NIMROD computations for an idealized configuration show agreement with an analytical assessment by V. D. Pustovitov [Nucl. Fusion 55, 113032 (2015)] that the plasma and non-ideal wall remain in force-balance such that net forces only result from magnetic stresses over the outer surface of the wall. Our study of the influence of boundary conditions on VDEs shows that extended-MHD simulations of VDEs are sensitive to electron energy transport to the wall and that boundary conditions on flow are only significant to the extent that they influence the electron energy transport. Resistive-MHD NIMROD simulations of the tokamak discharges in the Madison Symmetric Torus show that magnetic perturbations of poloidal wavenumber m=3 lead to chaotic magnetic topology over the edge region, which helps deconfine energetic electrons. A second area of RE study shows that the coupled resistive MHD/reduced RE model reproduces the resistive-hose particle-beam instability. With respect to educational opportunities, this effort involved and supported four graduate students at the University of Wisconsin-Madison and one postdoctoral associate. The results of this study have been disseminated through journal publications, conference presentations, technical reports, and PhD dissertations.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Bulk‐Boundary Correspondence of Semimetal Ru 3 Sn 7 and Topological Surface States on Chemically Realistic Terminations

Ru 3 Sn 7 is experimentally demonstrated as an efficient catalyst, with potential utilization of topological surface states for hydrogen evolution reaction. Despite its promising catalytic performance, the topological nature of Ru 3 Sn 7 remains uncertain. Particularly, the bulk-boundary correspondence has not yet been established, hence hindering a rigorous justification of its topologically-protected surface states. In this work, the bulk topology of Ru 3 Sn 7 is detailed using first-principles calculations and the topological quantum chemistry formalism. Ru3Sn7 turns out to be an enforced semimetal possessing symmetry-protected crossings within a set of bands near the Fermi level, which are enforced and prescribed by the violations of symmetry-prescribed compatibility relations. Moreover, the surface states and the associated origin from the same set of entangled bands are identified, thereby establishing the bulk-boundary correspondence. To evaluate the effects of chemical modifications, the response of topological surface states to various surface terminations, stoichiometry, and oxidation is examined. The surface structures are globally optimized, and the phase diagrams for various experimental conditions are built. It is shown that, due to changes in the local chemical environment, the original surface states are significantly altered. Modified surface bands can be observed near the Fermi level on surface terminations that preserve the C 4v symmetry.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The impact of anisotropic thermal expansion on the isothermal annealing of polycrystalline α -uranium

Although grain growth impacts microstructural evolution in a wide variety of materials systems, the effect of anisotropic thermal expansion on grain boundary mobility and texture evolution has not been widely studied. Anisotropic thermal expansion occurs in multiple non-cubic metals, and the thermomechanical processing behavior of these materials can be better understood with further study into the impact of thermal expansion on grain boundary mobility and texture evolution. In this work, we develop a mesoscale phase field model of grain growth that includes the effect of anisotropic thermal expansion, which is applied to study polycrystalline α-uranium, a highly anisotropic metal. Three-dimensional simulations on polycrystalline a-uranium with and without thermal expansion eigenstrains are performed to study the grain boundary mobility and texture evolution as a function of temperature. A strain-free temperature of 933 K is selected, and the system is studied at within the range of 873 – 933 K at intervals of ten degrees, resulting in increasing thermal eigenstrain with decreasing temperature. We also estimate a grain boundary mobility prefactor and activation energy based on existing experimental data of isothermal annealing of α-uranium. The grain boundary mobility is found to display significant deviation from Arrhenius behavior with the inclusion of thermal expansion eigenstrain as the amount of thermal eigenstrain (and thus elastic strain energy within the system) increases. This result explains an experimentally observed grain boundary mobility deviation from Arrhenius behavior. Furthermore, the texture evolution is affected, such that the grain orientations become less random with increasing thermal eigenstrain, which could explain experimentally observed texture behavior. These results indicate that the effect of thermal expansion should be considered when predicting the thermomechanical processing behavior of α-uranium and other materials with anisotropic thermal expansion.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Disclination-dislocation based model for grain boundary stress field evolution due to slip transmission history and influence on subsequent dislocation transmission

This work demonstrates how the structure of a grain boundary (GB) and its evolution due to slip transmission history influences subsequent dislocation transmission. First, a model for the evolution of stress fields within grain boundaries that accounts for the effects of coherent dislocation transmission is introduced. Starting with a disclination-based construct of GBs at minimum energy (equilibrium), the model describes the evolution of the GB stress field to a state characteristic of excess energy (non-equilibrium) due to the incorporation of residual Burgers vector content following sequential slip transmission events. Several essential features of this model are verified via molecular dynamics simulations of lattice dislocation absorption. Second, this model is implemented into a discrete dislocation dynamics (DDD) code and simulations are performed to understand the influence of Non-equilibrium GB stress fields, conditioned by the slip transmission history, on subsequent dislocation transmission. DDD simulations reveal that the critical resolved stress necessary for slip propagation can be reduced by with continued absorption of residual dislocation content. Moreover, DDD simulations prove that a comprehensive consideration of both the binding and driving stresses, and the evolution of the transmission configuration is necessary to quantify the influence of the mechanical state of the GB on slip propagation. In general, this work provides important insights into the role of GB structure evolution, conditioned by prior deformation history, on intergranular plasticity.

42 ENGINEERING↗
DOE OSTI2021

Drift kinetic theory of alpha transport by tokamak perturbations

We report that upcoming tokamak experiments fuelled with deuterium and tritium are expected to have large alpha particle populations. Such experiments motivate new attention to the theory of alpha particle confinement and transport. A key topic is the interaction of alpha particles with perturbations to the tokamak fields, including those from ripple and magnetohydrodynamic modes like Alfvén eigenmodes. These perturbations can transport alphas, leading to changed localization of alpha heating, loss of alpha power and damage to device walls. Alpha interaction with these perturbations is often studied with single-particle theory. In contrast, we derive a drift kinetic theory to calculate the alpha heat flux resulting from arbitrary perturbation frequency and periodicity (provided these can be studied drift kinetically). Novel features of the theory include the retention of a large effective collision frequency resulting from the resonant alpha collisional boundary layer, correlated interactions over many poloidal transits and finite orbit effects. Heat fluxes are considered for the example cases of ripple and the toroidal Alfvén eigenmode (TAE). The ripple heat flux is small. The TAE heat flux is significant and scales with the square of the perturbation amplitude, allowing the derivation of constraints on mode amplitude for avoidance of significant alpha depletion. A simple saturation condition suggests that TAEs in one upcoming experiment will not cause significant alpha transport via the mechanisms in this theory. However, saturation above the level suggested by the simple condition, but within numerical and experimental experience, which could be accompanied by the onset of stochasticity, could cause significant transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

An Electron Backscatter Diffraction Analysis of Grain Boundary Initiated Discontinuous Precipitation in U-10Mo

The effect of varied thermomechanical processing on discontinuous precipitation (DP) in U-10Mo was investigated, with specific emphasis on understanding the role of grain boundary misorientation in DP. Varied prior homogenization heat treatment and thermomechanical processing resulted in differences in both the fraction of DP and the colony width, and was attributed to variations in the grain boundary misorientation distribution. Regardless of the degree of DP-based transformation, extensive growth of DP colonies was dominant on 30°–45° misorientation boundaries. Interestingly, misorientation histograms of the deformed and annealed specimens suggest the processing steps involved may have inhibited DP colony growth along a small fraction of these high angle boundaries. Large-area electron backscatter diffraction montages coupled with high resolution mapping suggest symmetric {110}-type interfaces may be important considerations for mitigating extensive DP growth in this alloy system.

Discontinuous Precipitation, Uranium, Electron Bac↗