SEARCH · Engineering Papers

Results for “diffusion couples”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 451 records · Page 25

All sources NASA NTRS DOE OSTI

DOE OSTI2021

Radiation Hydrodynamics in the Lagrangian Application Project’s LUMOS code

Starting in 2019, the Lagrangian Applications Project (LAP) and the Transport Project set out to develop a new ALE/Lagrangian radiation-hydrodynamics (RH) capability in a new code product named LUMOS. This work was done under the guidance of the Advanced Simulation and Computing (ASC) program with the goal of producing software capable of leveraging the high-order thermal radiative transfer (TRT) solvers provided by the Jayenne and Capsaicin software projects. This capability supplements the existing gray diffusion solver that is currently available in LAP’s FLAG code [1, 2, 3] for RH. The remainder of this memo describes the coupling of the radiation and hydrodynamics solvers within LAP’s LUMOS code. Initially delivered in 2020 as part of an L2 milestone [4], this capability continues to mature in FY21 with more efficient and robust algorithms, new support for ALE, and support for mixed materials per cell. Today, LUMOS is provided as a standard end-user product in the suite of LAP tools provided in each release cycle. Code access can be requested at https://asc.lanl.gov.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2022

ELECTRIC FIELD-ASSISTED DIFFUSION WELDING TO FABRICATE ALLOY 617 COMPACT HEAT EXCHANGERS

Compact heat exchangers are of interest for a number of applications including advanced reactors. Alloy 617 is one of the top candidate materials for the gas-cooled reactor intermediate heat exchanger. Previous endeavors to diffusion weld Alloy 617 utilized hot pressing (HP). It was reported that grain boundary migration across the interface was hindered by extensive precipitation. Bonds of this nature have been observed to reduce the elevated-temperature mechanical properties compared to the wrought-product form. It was hypothesized that the electric current applied during electric-field-assisted sintering (EFAS) can overcome these challenges, resulting in improved diffusion welding (DW). This study investigated DW of Alloy 617 via EFAS. Stacks composed of three sheets that were 20 mm in diameter were welded using EFAS. Specimens were welded with an applied electric current, a pressure of 30 MPa, hold time of 30 min, and temperatures of 1050°C, 1100°C, and 1150°C. DW using HP as the zero-current analog of EFAS was also performed at the most promising EFAS conditions. Results revealed that both the applied electric current and temperature played a key role in precipitation and grain boundary migration in diffusion-welded Alloy 617. Precipitates were observed at the interface of the hot-pressed samples which limited grain boundary migration. Electric current was found to prevent precipitate formation along the interface at 1150°C. The electric current coupled with a temperature of 1150°C during EFAS resulted in significant grain boundary migration across the interface.

36 - MATERIALS SCIENCE↗

DOE OSTI2024

One-sweep moment-based semi-implicit-explicit integration for gray thermal radiation transport

Thermal radiation transport (TRT) is a time dependent, high dimensional partial integro-differential equation. In practical applications such as inertial confinement fusion, TRT is coupled to other physics such as hydrodynamics, plasmas, etc., and the timescales one is interested in capturing are often much slower than the radiation timescale. As a result, TRT is treated implicitly, and due to its stiffness and high dimensionality, is often a dominant computational cost in multiphysics simulations. Here we develop a new approach for implicit-explicit (IMEX) integration of gray TRT in the deterministic SN setting, which requires only one sweep per stage, with the simplest first-order method requiring only one sweep per time step. The partitioning of equations is done via a moment-based high-order low-order formulation of TRT, where the streaming operator and first two moments are used to capture the asymptotic stiff regimes of the streaming limit and diffusion limit. Absorption-reemission is treated explicitly, and although stiff, is sufficiently damped by the implicit solve that we achieve stable accurate time integration without incorporating the coupling of the high order and low order equations implicitly. Due to nonlinear coupling of the high-order and low-order equations through temperature-dependent opacities, to facilitate IMEX partitioning and higher-order methods, we use a semi-implicit integration approach amenable to nonlinear partitions. In conclusion, results are demonstrated on thick Marshak and crooked pipe benchmark problems, demonstrating orders of magnitude improvement in accuracy and wallclock compared with the standard first-order implicit integration typically used.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2025

Exploring the impact of hydro-mechanical coupling on compaction localization

In deep subsurface environments, where porous rocks are saturated with fluids, hydromechanical coupling plays a critical role in the formation and propagation of localized deformation zones, such as compaction bands. In this study, we numerically investigate the influence of fluid-rock interactions on the development of compaction localization in fluid-saturated rocks. For this purpose, it uses a numerical framework that adapts the heat equation to model the diffusion of pore pressure caused by deformation. This is achieved with specialized subroutines for material behavior and heat transfer formulated within the ABAQUS platform and by allowing changes in rock permeability during strain localization. The results highlight that hydromechanical coupling significantly alters the compaction behavior compared to dry conditions. Under high confining stress, excess pore pressure inhibits the progression of compaction fronts, while in time-dependent processes like rock creep, pore pressure transients accelerate deformation by creating feedback loops between mechanical forces and fluid flow. These findings underscore the importance of saturation in controlling the dynamics of compaction localization and provide insights into the interplay between pore pressure, deformation, and permeability. The implications of this study extend to applications in geological storage, resource extraction, and subsurface geomechanics, offering a deeper understanding of coupled hydromechanical processes in porous rocks.

58 GEOSCIENCES↗

DOE OSTI2021

Analysis of a new multispecies tumor growth model coupling 3D phase-fields with a 1D vascular network

In this study, we present and analyze a mathematical model for tumor growth incorporating ECM erosion, interstitial flow, and the effect of vascular flow and nutrient transport. The model is of phase-field or diffused-interface type in which multiple phases of cell species and other constituents are separated by smooth evolving interfaces. The model involves a mesoscale version of Darcy’s law to capture the flow mechanism in the tissue matrix. Modeling flow and transport processes in the vasculature supplying the healthy and cancerous tissue, one-dimensional (1D) equations are considered. Since the models governing the transport and flow processes are defined together with cell species models on a three-dimensional (3D) domain, we obtain a 3D–1D coupled model.

3D–1D coupled blood flow models↗

DOE OSTI2023

A Quantum Monte Carlo Study of the Structural, Energetic, and Magnetic Properties of Two-Dimensional H and T Phase VSe 2

Previous works have controversially claimed near-room-temperature ferromagnetism in two-dimensional (2D) VSe 2 , with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H) of 2D VSe 2 are most likely due to the structural parameters being coupled to the magnetic properties. Specifically, both phases have a close lattice match and similar total energies, which makes it difficult to determine which phase is being observed experimentally. Here, in this study, we used a combination of density functional theory, highly accurate diffusion Monte Carlo (DMC), and a surrogate Hessian line-search optimization technique to resolve the previously reported discrepancy in structural parameters and relative phase stability. With DMC accuracy, we determined the free-standing geometry of both phases and constructed a phase diagram. Our findings demonstrate the successes of the DMC method coupled with the surrogate Hessian structural optimization technique when applied to a 2D magnetic system.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2022

Utilization of 29Si MAS-NMR to Understand Solid State Diffusion in Energy Storage Materials

The properties of many solid-state materials arise from critical interfaces tied to the structure, morphology, and composition of the materials under study. For many materials, identifying components that may be invisible to diffraction techniques or other bulk sensitive techniques (i.e. inductively coupled plasma (ICP)), may cause important information to be overlooked. These can include grain boundary phases, nanoscale coatings, amorphous layers, or second phases that influence the materials environment. In this short review, the use of 29 Si MAS NMR as a local probe to detect silicon-containing phases in complex energy storage systems is explored with a focus is on silicon-containing materials and silicon electrodes. Examples highlighting the utility of 29 Si MAS NMR include 1) examining copper diffusion into silicon as a method to create 3 dimensional electrodes, 2) using Mg(II) electrolyte additives to create in-situ nanoscale silicide coatings to inhibit low voltage parasitic side reactions and extend calendar life, and 3) studying the lithiation reactions of passivated silicon on different time scales.

Dogan, Fulya↗

DOE OSTI2020

Coupling between interfacial charge and mechanical deformation at high temperatures in ceramics. Final report

Basic research, under this project, has led to new fundamental discoveries in the effect of electric field (and temperature) on diffusion kinetics, electroluminescence and electronic conductivity in ceramic materials. For example, yttria stabilized zirconia sinters in just seconds well below 1000°C, while, at the same time, exhibiting a highly non-linear rise in conductivity, and intense electroluminescence. The phenomenon has been shown to occur in nearly all ceramics whether they are ionic or electronic conductors, or insulators. The rise in conductivity leads to Joule heating but in-situ measurements with a platinum standard at APS and Brookhaven (NSLS-II) have shown that the temperatures are much below what would have been needed to sinter in a few seconds. We have explored the hypothesis that huge concentrations of Frenkel pairs of vacancies and interstitials are produced. While these point defects accelerate sintering (by the interstitials being transported to the pores and the vacancies to the grain boundaries), they may also produce electron-hole pairs which can impart high electrical conductivity or recombine to emit photons. Many measurements, including in-situ measurements of lattice expansion are consistent with this hypothesis. However, the energy barrier for generating Frenkels in zirconia for example is much larger than can be expected at temperature and electrical fields in these experiments. Most recent work suggests that short wavelength phonons play a critical role in the genesis of the “flash” phenomenon. For example, the Debye temperature has been shown to be the lower bound for initiating flash. Molecular dynamics simulations have shown that large concentrations of Frenkel pairs can form under the proliferation of “optical” phonons at the edge of the Brillouin zone, that is with a wavelength at or below the lattice parameter. This project has led to the development of new experimental techniques as well as a software hardware interface for process and control and data analysis in real time, with a time scale of less than one second. This approach spells a new paradigm in materials science research. It potential impact on high rate manufacturing is self evident.

36 MATERIALS SCIENCE↗

DOE OSTI2026

Mechanistic transition of stainless steel 304L corrosion in MgCl 2 phase change material under thermal cycling

Magnesium chloride (MgCl 2 )-based molten salt phase change materials (PCMs) are promising candidates for thermal energy storage (TES) owing to their advantageous thermophysical properties, however, their high corrosivity in the molten state limits material compatibility. In this study, the corrosion behavior of 304?L stainless steel (SS304L) exposed to MgCl2 PCM was investigated as a function of thermal cycling (up to 9000 cycles) relevant to PCM-based TES systems. Microstructural changes and elemental redistribution at the alloy-salt interface under thermal cycling conditions were characterized using synchrotron-based X-ray fluorescence (XRF) and scanning electron microscopy coupled with energy dispersive X-ray spectroscopy (SEM-EDS). Results show that corrosion is governed by selective Cr-dissolution and elemental diffusion near the interface and grain boundaries. A clear transition in the dominant corrosion mechanism is observed with increasing thermal cycles. Surface corrosion is the dominant mechanism up to 1000 cycles, whereas intergranular corrosion becomes the primary degradation mode beyond 2000 cycles. These mechanistic changes are interpreted in terms of evolving interfacial chemistry, microstructure and the diffusion-driven redistribution of alloying elements.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Revealing the atomic and electronic mechanism of human manganese superoxide dismutase product inhibition

Human manganese superoxide dismutase (MnSOD) is a crucial oxidoreductase that maintains the vitality of mitochondria by converting superoxide (O 2 •– ) to molecular oxygen (O 2 ) and hydrogen peroxide (H 2 O 2 ) with proton-coupled electron transfers (PCETs). Human MnSOD has evolved to be highly product inhibited to limit the formation of H 2 O 2 , a freely diffusible oxidant and signaling molecule. The product-inhibited complex is thought to be composed of a peroxide (O 2 2– ) or hydroperoxide (HO 2 – ) species bound to Mn ion and formed from an unknown PCET mechanism. PCET mechanisms of proteins are typically not known due to difficulties in detecting the protonation states of specific residues that coincide with the electronic state of the redox center. To shed light on the mechanism, we combine neutron diffraction and X-ray absorption spectroscopy of the product-bound, trivalent, and divalent states of the enzyme to reveal the positions of all the atoms, including hydrogen, and the electronic configuration of the metal ion. The data identifies the product-inhibited complex, and a PCET mechanism of inhibition is constructed.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2026

Path integral molecular dynamics: A high-fidelity approach to quantum dynamics of electrons

We investigate electron transport in the uniform electron gas using ring-polymer molecular dynamics (RPMD). Working in the weakly coupled, non-degenerate regime, we use RPMD to probe how the onset of quantum diffraction effects at high temperature reshapes electron–electron collisions and leads to a classical-to-quantum crossover in macroscopic transport properties. Static thermodynamics obtained with RPMD are consistent with the weak-coupling equation of state, confirming correct quantum Boltzmann sampling. Real-time transport extracted from mean square displacements exhibits the expected ballistic-to-diffusive transition and a systematic reduction of the electronic self-diffusivity as quantum effects strengthen, due to quantum diffraction modifying electron–electron collisions. Direct ring-polymer scattering simulations reveal diffractive “softening” of binary deflections, providing a micro-to-macro link between collision physics and diffusion. The present study establishes RPMD as a quantitative, trajectory-based tool for electron transport across the classical–quantum crossover and furnishes benchmarks for improving Coulomb-log interpolation models. We outline extensions to multi-component plasmas and a path to incorporate Fermi–Dirac statistics within path-integral dynamics.

Electronic transport↗

DOE OSTI2026

Modeling thermal radiation waves in silica plasmas for the Mooncat NIF experiment

The Mooncat experiment on the National Ignition Facility uses a laser-driven hohlraum to create a thermal radiation wave in a titanium-doped silica plasma. The titanium dopant enables absorption spectroscopy measurements to infer the temperature of the wave as it propagates. This measurement can be used to constrain multi-physics simulation codes to better understand when simulations do not match an experiment. In this paper, we present radiation-hydrodynamics simulations of the thermal radiation wave in the first full-platform shots of the Mooncat experiment. We examine the important parameters of the simulation, focusing on the radiation temperature source, the material model of the silica plasma as it pertains to radiation transport, and lateral leakage through a beryllium tube enclosing the silica. We compare different simulation modeling strategies to an analytic model of diffusive radiation transport and find that the simulation agrees with the analytic model when it is sufficiently simplified. These simulations show how radiation energy couples to matter to develop a shock wave in a radiative heat wave, an important topic in astrophysics and nuclear fusion plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

Formation and evolution of protostellar accretion discs – II. From 3D simulation to a simple semi-analytic model of Class 0/I discs

Here we use a 3D radiative non-ideal magnetohydrodynamic simulation to investigate the formation and evolution of a young protostellar disc from a magnetized pre-stellar core. The simulation covers the first ${\sim }10\, {\rm kyr}$ after protostar formation and shows a massive, weakly magnetized disc with radius that initially grows and then saturates at ${\sim }30\, {\rm au}$. The disc is gravitationally unstable with prominent large-amplitude spiral arms. We use our simulation results and a series of physical arguments to construct a predictive and quantitative physical picture of Class 0/I protostellar disc evolution from several aspects, including (i) the angular-momentum redistribution in the disc, self-regulated by gravitational instability to make most of the disc marginally unstable; (ii) the thermal profile of the disc, well-approximated by a balance between radiative cooling and accretion heating; and (iii) the magnetic-field strength and magnetic-braking rate inside the disc, regulated by non-ideal magnetic diffusion. Using these physical insights, we build a simple 1D semi-analytic model of disc evolution. We show that this 1D model, when coupled to a computationally inexpensive simulation for the evolution of the surrounding pseudo-disc, can be used reliably to predict disc evolution in the Class 0/I phase. The predicted long-term evolution of disc size, which saturates at ${\sim }30\, {\rm au}$ and eventually shrinks, is consistent with a recent observational survey of Class 0/I discs. Such hierarchical modelling of disc evolution circumvents the computational difficulty of tracing disc evolution through Class 0/I phase with direct, numerically converged simulations.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Preliminary Plan to Inform Testing of a Heat Exchanger Test Article

This report presents a preliminary plan to guide the qualification testing of advanced heat exchanger (HX) components for nuclear-to-industrial heat transfer applications. The objective is to establish a defensible, physics-based methodology that integrates computational modeling, targeted experimentation, and in-service inspection considerations to demonstrate component performance and reliability under representative reactor conditions. The analysis identifies Sodium-cooled Fast Reactor (SFR) and High-Temperature Gas-cooled Reactor (HTGR) systems as reference configurations in terms of temperature, pressure, and chemical environment. Within these operating envelopes, dominant degradation mechanisms— including creep–fatigue interaction, flow-induced vibration, corrosion, and diffusion-bond deterioration—were evaluated to define test requirements. A comprehensive computationalexperimental framework is proposed to support life prediction and qualification activities. The framework couples high-fidelity structural-mechanics, thermal-hydraulic, and fluid-structure interaction models with accelerated degradation testing to produce a traceable linkage between microstructural evolution, mechanical performance, and remaining useful life (RUL). The approach adheres to established Verification, Validation, and Uncertainty Quantification (VVUQ) standards (ASME V&V 10/20; NUREG-2152) and incorporates a digital-twin architecture for continuous model refinement through data assimilation. The plan further outlines testing methodologies, including pre-test analyses, test-loop design parameters, and sensor placement strategies that maximize information yield while maintaining mechanistic fidelity. Complementary sections describe in-service inspection (ISI), on-line monitoring (OLM), and structural-health-monitoring (SHM) techniques applicable to compact HX geometries typical of advanced reactors. Collectively, these activities establish the technical foundation for demonstrating 40-60-year equivalent service life of advanced heat exchangers in support of the U.S. Department of Energy’s Advanced Reactor and Integrated Energy Systems programs. The forthcoming phase will execute the defined pre-test analyses, initiate hardware fabrication, and implement the integrated testing campaign to validate the proposed qualification methodology.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2020

Hierarchical Membrane Dynamics in Phase-Separated Model Membranes

Lipid membranes, the primary matrix of cell membranes, exhibit a hierarchy of dynamics from molecular motions to collective undulations, which control spatiotemporal membrane phenomena and regulate various cellular functions. Thus, understanding how various dynamic modes influence membrane behavior is crucial to uncovering the design rules of cell membranes and implementing them in future technologies. Previous membrane dynamics studies using neutron spin-echo spectroscopy (NSE) have shed light on the dependence of collective membrane fluctuations on viscoelastic membrane properties, demonstrating that thickness fluctuation modes (100ns) are dictated by membrane viscosity, which directly governs fast (ps) molecular diffusive motions. Here, we focus on phase-separating lipid membranes, composed of DMPC:DSPC mixtures, to understand the effect of domain formation/growth on hierarchical matrix dynamics using selective lipid deuteration and different neutron spectroscopy techniques. NSE measurements on DMPC:DSPC-d83 (70:30 mol%) show that bending rigidity of the DMPC-rich matrix graduallyincreases with decreasing temperature - as the fully-fluid membrane approaches the upper phase transition (i.e. with the formation of transient DSPC clusters) - and increases further in the phase coexistence region with the growth of DSPC domains. Comparatively, NSE measurements on DMPC-d54:DSPC-d83 vesicles show pronounced matrix thickness fluctuations in the fully-fluid phase and drastic suppression of this fluctuation mode in the gel-fluid coexistence phase, even when the DMPC-rich matrix is still in its fluid phase. This suppression in fluctuations suggests an increase in the matrix viscosity with the growth of gel DSPC domains, which is further investigated by selectively measuring lipid diffusion in the DMPC-rich matrix using neutron backscattering spectroscopy. Comparisons of the experimental results with coarse-grained MD simulationsillustrate the underlying coupling mechanisms. Overall, these observations indicate a clear mechanical and viscoelastic coupling betweenlipid domains and their host matrix, suggesting that domain formation influences membrane properties beyond local effects.

Carrillo, Jan Michael↗

DOE OSTI2020

Electron-phonon coupling and superconductivity in the doped topological crystalline insulator ( Pb 0.5 Sn 0.5 ) 1 – x In x Te

Here, we present a neutron-scattering study of phonons in single crystals of ( Pb 0.5 Sn 0.5 ) 1 – x In x Te with x = 0 (metallic, but nonsuperconducting) and x = 0.2 (nonmetallic normal state, but superconducting). We map the phonon dispersions (more completely for x = 0 ) and find general consistency with theoretical calculations, except for the transverse and longitudinal optical (LO) modes at the Brillouin-zone center. At low temperature, both modes are strongly damped but sit at a finite energy ( ≈ 4 meV in both samples), shifting to higher energy at room temperature. These modes are soft due to a proximate structural instability driven by the sensitivity of Pb-Te and Sn-Te p -orbital hybridization to off-center displacements of the metal atoms. The impact of the soft optical modes on the low-energy acoustic modes is inferred from the low thermal conductivity, especially at low temperature. Given that the strongest electron-phonon coupling is predicted for the LO mode, which should be similar for both studied compositions, it is intriguing that only the In-doped crystal is superconducting. In addition, we observe elastic diffuse (Huang) scattering that is qualitatively explained by the difference in Pb-Te and Sn-Te bond lengths within the lattice of randomly distributed Pb and Sn sites. We also confirm the presence of anomalous diffuse low-energy atomic vibrations that we speculatively attribute to local fluctuations of individual Pb atoms between off-center sites.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Experimental determination of the electrochemical properties of bismuth chloride in eutectic LiCl–KCl and LiCl–KCl–CaCl 2 molten salts

Bismuth has been investigated as a potential liquid electrode for molten salt electrorefining, but the electrochemical behavior of Bi 3+ /Bi redox couple has received scant attention in LiCl–KCl and LiCl–KCl–CaCl 2 eutectics. Electroanalytical techniques were used to determine properties of Bi 3+ /Bi. Diffusivities of 6.71 and 8.93 × 10 –6 cm 2 s –1 and standard apparent potentials of 0.1166 and 0.1187 V versus Ag/AgCl (4.75 mol%) were recommended for BiCl 3 in LiCl–KCl and LiCl–KCl–CaCl 2 eutectics, respectively, at 680 ± 3.1 K. The ICP-MS analysis of BiCl 3 content limited the accuracy of the results. Furthermore, the reliability of the results improved with a more thorough drying procedure for CaCl 2 .

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2021

Modeling discontinuous dynamic recrystallization containing second phase particles in magnesium alloys utilizing phase field method

Pre-existing second phase particles can induce particle stimulated nucleation (PSN) and pinning effect on grain boundaries during DRX process of magnesium alloys. The interaction among pinning effect, PSN mechanism and strain-induced grain boundary migration (SIBM) nucleation mechanism imposes challenge in quantitative study of microstructure evolution. A phase field model that describes discontinuous dynamic recrystallization process considering second phase particles (PF-DDRX-SP) which mainly distribute along grain boundaries is developed. The second phase order parameter with diffusion interface is introduced to the free energy function. With considering the pinning effect of second phase particles on grain boundaries, the grain boundary energy couples the interaction between second phase and grains. The effect of second phase on dislocation density evolution is considered in the model, and the PSN and SIBM mechanism are both executed by limiting the nucleation position to the grain boundary and the second phase interface. For the validation, the initial topology consistent with initial microstructure is applied to the simulation of DRX kinetics and flow behavior of AZ80 magnesium alloy, and great reliability and accuracy of developed model is indicated. Furthermore, through the model, the microstructure evolution with different particle size and with different volume fraction of round particle during DRX process were simulated. Finally, the results show that particles with higher dispersion reduce the number of DRX nuclei, which indicate that second phase particles suppress the nucleation at grain boundaries because of the pinning effect. More importantly, the proposed model could also quantitatively predict the relationships between the parameters of second phase particles and DRX behaviors, and enable to optimize the initial second phase structure in a uniform grain structure during thermomechanical process.

36 MATERIALS SCIENCE↗