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DOE OSTI2023

Two Mesoporous Domains Are Better Than One for Catalytic Deconstruction of Polyolefins

Catalytic hydrogenolysis of polyolefins into valuable liquid, oil, or wax-like hydrocarbon chains for second-life applications is typically accompanied by the hydrogen-wasting co-formation of low value volatiles, notably methane, that increase greenhouse gas emissions. Catalytic sites confined at the bottom of mesoporous wells, under conditions in which the pore exerts the greatest influence over the mechanism, are capable of producing less gases than unconfined sites. A new architecture was designed to emphasize this pore effect, with the active platinum nanoparticles embedded between linear, hexagonal mesoporous silica and gyroidal cubic MCM-48 silica (mSiO 2 /Pt/MCM-48). This catalyst deconstructs polyolefins selectively into ~C 20 –C 40 paraffins and cleaves C–C bonds at a rate (TOF = 4.2 ± 0.3 s –1 ) exceeding that of materials lacking these combined features while generating negligible volatile side products including methane. The time-independent product distribution is consistent with a processive mechanism for polymer deconstruction. In contrast to time- and polymer length-dependent products obtained from non-porous catalysts, mSiO 2 /Pt/MCM-48 yields a C 28 -centered Gaussian distribution of waxy hydrocarbons from polyolefins of varying molecular weight, composition, and physical properties, including low-density polyethylene, isotactic polypropylene, ultrahigh-molecular-weight polyethylene, and mixtures of multiple, post-industrial polyolefins. Here, coarse-grained simulation reveals that the porous-core architecture enables the paraffins to diffuse away from the active platinum site, preventing secondary reactions that produce gases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Brominated lipid probes expose structural asymmetries in constricted membranes

Lipids in biological membranes are thought to be functionally organized, but few experimental tools can probe nanoscale membrane structure. Using brominated lipids as contrast probes for cryo-EM and a model ESCRT-III membrane-remodeling system composed of human CHMP1B and IST1, we observed leaflet-level and protein-localized structural lipid patterns within highly constricted and thinned membrane nanotubes. These nanotubes differed markedly from protein-free, flat bilayers in leaflet thickness, lipid diffusion rates and lipid compositional and conformational asymmetries. Simulations and cryo-EM imaging of brominated stearoyl-docosahexanenoyl-phosphocholine showed how a pair of phenylalanine residues scored the outer leaflet with a helical hydrophobic defect where polyunsaturated docosahexaenoyl tails accumulated at the bilayer surface. Combining cryo-EM of halogenated lipids with molecular dynamics thus enables new characterizations of the composition and structure of membranes on molecular length scales.

59 BASIC BIOLOGICAL SCIENCES↗

DOE OSTI2022

Structural measurement of electron-phonon coupling and electronic thermal transport across a metal-semiconductor interface

Scattering of energetic charge carriers and their coupling to lattice vibrations (phonons) in dielectric materials and semiconductors are crucial processes that determine the functional limits of optoelectronics, photovoltaics, and photocatalysts. The strength of these energy exchanges is often described by the electron-phonon coupling coefficient, which is difficult to measure due to the microscopic time- and length-scales involved. In the present study, we propose an alternate means to quantify the coupling parameter along with thermal boundary resistance and electron conductivity by performing a high angular-resolution time-resolved X-ray diffraction measurement of propagating lattice deformation following laser excitation of a nanoscale, polycrystalline metal film on a semiconductor substrate. Our data present direct experimental evidence for identifying the ballistic and diffusive transport components occurring at the interface, where only the latter participates in thermal diffusion. This approach provides a robust measurement that can be applied to investigate microscopic energy transport in various solid-state materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Experimental study of sprays with isooctane, hexane, ethanol and their binary mixtures under different flash boiling intensities

Here, this work investigated the behaviors of single-component and multi-component sprays under different flash boiling intensities. Isooctane, hexane, ethanol, isooctane-hexane, and isooctane-ethanol mixtures were used as test fuels. The pressure ratio of the ambient pressure over saturation pressure (R p ) was used as the indicator of the superheated degree. Macroscopic characteristics of the sprays under 10 different R p (1.1 to 0.14) were investigated using Diffused Backlight Imaging (DBI). Droplet size, which revealed the spray microscopic characteristics, was also investigated using Phase Doppler Anemometry (PDA). The results showed that ambient pressure reduction led to higher flash boiling intensity, significant spray morphology changes, and smaller droplet size, regardless of the fuel type and blend ratios. Spray collapse was observed for all sprays once R p dropped below 0.3. Spray collapse dramatically increased the liquid penetration length, expanded the near-field spray angle, and reduced the far-field angle for sprays with all the fuels. Fuel properties, such as the latent heat of vaporization, had significant impacts on droplet size distributions, thus altering the liquid penetration length and spray angles. Under similar R p , sprays with high ethanol content generally had larger droplet sizes compared with other fuel sprays due to the high latent heat of vaporization. The larger droplets caused the high ethanol content sprays to be more resistant to the plume trajectory change, resulting in a smaller far-field spray angle variations with changing R p . At R p of 0.28, sprays with the similar latent heat of vaporization have similar droplet sizes, and droplet sizes at different radial locations were also similar to each other.

42 ENGINEERING↗

DOE OSTI2021

A multi-phase-field model of topological pattern formation during electrochemical dealloying of binary alloys

Porous metal structures produced by electrochemical dealloying have been extensively studied for use in various applications that require high surface areas. A new comprehensive multi-phase-field (MPF) model is proposed to study topological porous patterns formed by spontaneously etching a bulk binary alloy that involves electrochemical reactions, bulk and surface diffusion, ion transport, applied electrode potential, and charge conservation. The governing equations for the alloy-porous cluster-electrolyte system account for a generalized Butler-Volmer electrochemical reaction and are in accordance with the classical nucleation theory. Based on a quantitative examination of the effects of electrode potential and precursor composition, the simulation results reproduce typical phenomena including passive surface dealloying, active porosity evolution, critical potential, and characteristic length scale in two-dimension (2-D) and three-dimension (3-D). To consider more complicated dealloying systems, the evolutions of a bimodal porous metal structure, nanocomposite, and nested porous network with a structured hierarchy are investigated. Finally, the proposed model can be a useful tool for understanding and predicting the morphology evolution of diverse porous structures during electrochemical dealloying.

Hierarchical porous structure↗

DOE OSTI2022

Direct Visualization of Magnetic Correlations in Frustrated Spinel ZnFe 2 O 4

Magnetic materials with the spinel structure (A 2+ B 3+ 2 O 4 ) form the core of numerous magnetic devices, and ZnFe 2 O 4 constitutes a peculiar example where the nature of the magnetism is still unresolved. Susceptibility measurements revealed a cusp around T c = 13 K resembling an antiferromagnetic transition, despite the positive Curie–Weiss temperature determined to be Θ CW = 102.8(1) K. Bifurcation of field-cooled and zero-field-cooled data below T c in conjunction with a frequency dependence of the peak position and a non-zero imaginary component below T c shows it is in fact associated with a spin-glass transition. Highly structured magnetic diffuse neutron scattering from single crystals develops between 50 K and 25 K revealing the presence of magnetic disorder which is correlated in nature. Here, the 3D-mΔPDF method is used to visualize the local magnetic ordering preferences, and ferromagnetic nearest-neighbor and antiferromagnetic third nearest-neighbor correlations are shown to be dominant. Their temperature dependence is extraordinary with some flipping in sign and a strongly varying correlation length. The correlations can be explained by orbital interaction mechanisms for the magnetic pathways and a preferred spin cluster. This study demonstrates the power of the 3D-mΔPDF method in visualizing complex quantum phenomena thereby providing a way to obtain an atomic-scale understanding of magnetic frustration.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Sample shape and boundary dependence of measured transverse thermal properties

In spite of increased interest in thermal Hall measurements for the analysis of insulating quantum materials, there remains large uncertainty in such measurements due to contact misalignment. In this paper, we propose that sample geometry and uncertain boundary conditions provide an additional source of uncertainty in the measurement of $D_{xy}$ or $κ_{xy}$. By running simple simulations in an open source finite-element solver, we demonstrate that measured $D_{xy}$ can be changed by a non-negligible fraction in samples with similar width and length. This geometric corrective factor depends on the distinction between a uniform heat flow and constant temperature boundary couplings to a bath. Sample geometry and boundary conditions can be accounted for through simulation or by using rectangular samples to make thermal Hall measurements more reliable and reproducible. Finally, we detail a contactless optical method for measuring $D_{xy}$ based on an existing photothermal microscope technique. This method is insensitive to the longitudinal diffusivity pollution caused by contact misalignment.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Printed circuit primary heat exchanger for power conversion in heat pipe microreactor applications

Here, in the present study, a model was developed for a recuperated air Brayton cycle for heat pipe microreactors, and the effect of the primary heat exchanger type assessed. An annular flow heat exchanger and a printed circuit heat exchanger (PCHE) were evaluated. A sub-sized diffusion bonded, PCHE test specimen was manufactured and tested with nitrogen as the working fluid to validate and improve the PCHE model. A comparison of the thermal cycle efficiency for the Brayton cycle coupled to a heat pipe microreactor using each of the two primary heat exchangers showed competitive performance for both options, with achievable cycle efficiencies of 34 % and 35 % for the annular and printed circuit heat exchangers, respectively. The impact of heat pipe length and additional reheating stages on cycle efficiency was studied. Increasing the heat pipe condenser length from 0.8 to 2.0 m resulted in an increase in cycle efficiency of 3.5 % and 3.2 % for the annular and printed circuit heat exchangers, respectively. The use of additional reheating stages showed a reduction in cycle efficiency since the heat pipe surface area limits the primary heat exchanger size and effectiveness. These results highlight the importance of the primary heat exchanger on the performance of a heat pipe microreactor. Overall, the cycle model, testing, and heat exchanger model showed the potential for the PCHE to improve the economics of a heat pipe microreactor relative to the annular flow heat exchanger, which also opens the possibility to use different heat transfer fluids such as supercritical CO 2 .

PCHE↗

DOE OSTI2021

Microstructural Evolution During a Solid State Tube Pinch Weld of Type 304l Stainless Steel

Microstructure development is examined for a specialized spot weld that is used as a solid-state closure process for austenitic stainless steel tubing, referred to as pinch welding. In order to elucidate the microstructural evolution of the weld, a series of test welds were made at nominal conditions using tubing and production like components. These pinch welds normally terminate after twelve cycles of a 60 Hz AC weld process. In this study, production tubes were welded from one to twelve cycles and the microstructure and weld variables after each individual weld cycle number were characterized using radiography and optical metallography. Two electrochemical etchants were used to highlight different microstructural features. The study revealed that: (1) this type pinch weld is largely complete after about six cycles of 60 Hz AC current, half the weld time utilized; (2) the resistance, deformation, and closure length approach “steady-state” conditions after six cycles; and (3) both oxalic and nitric acid electrolytic etchants are useful for highlighting specific microstructural attributes of type 304 L stainless steel. Finally, two distinct microstructural regions can be identified for these welds: the edge of the weld, which is driven by concentrated deformation, recrystallization, and grain growth, and the center region, which is more typical of forge welding and micro-asperity breakdown followed by diffusion and grain-growth.

36 MATERIALS SCIENCE↗

DOE OSTI2024

Phase-space entropy cascade and irreversibility of stochastic heating in nearly collisionless plasma turbulence

We consider a nearly collisionless plasma consisting of a species of “test particles” in one spatial and one velocity dimension, stirred by an externally imposed stochastic electric field—a kinetic analog of the Kraichnan model of passive advection. The mean effect on the particle distribution function is turbulent diffusion in velocity space—known as stochastic heating. Accompanying this heating is the generation of fine-scale structure in the distribution function, which we characterize with the collisionless (Casimir) invariant C 2 ∝ ∫ ∫ d x d v 〈 f 2 〉 —a quantity that here plays the role of (negative) entropy of the distribution function. We find that C 2 is transferred from large scales to small scales in both position and velocity space via a phase-space cascade enabled by both particle streaming and nonlinear interactions between particles and the stochastic electric field. We compute the steady-state fluxes and spectrum of C 2 in Fourier space, with k and s denoting spatial and velocity wave numbers, respectively. In our model, the nonlinearity in the evolution equation for the spectrum turns into a fractional Laplacian operator in k space, leading to anomalous diffusion. Whereas even the linear phase mixing alone would lead to a constant flux of C 2 to high s (towards the collisional dissipation range) at every k , the nonlinearity accelerates this cascade by intertwining velocity and position space so that the flux of C 2 is to both high k and high s simultaneously. Integrating over velocity (spatial) wave numbers, the k -space ( s -space) flux of C 2 is constant down to a dissipation length (velocity) scale that tends to zero as the collision frequency does, even though the rate of collisional dissipation remains finite. The resulting spectrum in the inertial range is a self-similar function in the ( k , s ) plane, with power-law asymptotics at large k and s . Our model is fully analytically solvable, but the asymptotic scalings of the spectrum can also be found via a simple phenomenological theory whose key assumption is that the cascade is governed by a “critical balance” in phase space between the linear and nonlinear timescales. We argue that stochastic heating is made irreversible by this entropy cascade and that, while collisional dissipation accessed via phase mixing occurs only at small spatial scales rather than at every scale as it would in a linear system, the cascade makes phase mixing even more effective overall in the nonlinear regime than in the linear one. Published by the American Physical Society 2024

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2024

Uniform Diffusion of Cooper Pairing Mediated by Hole Carriers in Topological Sb 2 Te 3 /Nb

Spin-helical Dirac Fermions at a doped topological insulator’s boundaries can support Majorana quasiparticles when coupled with s-wave superconductors, but in n-doped systems, the requisite induced Cooper pairing in topological states is often buried at heterointerfaces or complicated by degenerate coupling with bulk conduction carriers. Rarely probed are p-doped topological structures with nondegenerate Dirac and bulk valence bands at the Fermi level, which may foster long-range superconductivity without sacrificing Majorana physics. Using ultrahigh-resolution photoemission, we report proximity pairing with a large decay length in p-doped topological Sb 2 Te 3 on superconducting Nb. Despite no momentum-space degeneracy, the topological and bulk states of Sb 2 Te 3 /Nb exhibit the same isotropic superconducting gaps at low temperatures. Furthermore, our results unify principles for realizing accessible pairing in Dirac Fermions relevant to topological superconductivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

On ultrafast x-ray scattering methods for magnetism

With the introduction of x-ray free electron laser sources around the world, new scientific approaches for visualizing matter at fundamental length and time-scales have become possible. As it relates to magnetism and ‘magnetic-type’ systems, advanced methods are being developed for studying ultrafast magnetic responses on the time-scales at which they occur. We describe three capabilities which have the potential to seed new directions in this area and present original results from each: pump-probe x-ray scattering with low energy excitation, x-ray photon fluctuation spectroscopy, and ultrafast diffuse x-ray scattering. By combining these experimental techniques with advanced modeling together with machine learning, we describe how the combination of these domains allows for a new understanding in the field of magnetism. Finally, we give an outlook for future areas of investigation and the newly developed instruments which will take us there.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Microstructure evolution of gadolinium doped cerium oxide under large thermal gradients

In this report the effects of large thermal gradient annealing on the microstructure of 10 mol% gadolinium doped ceria (GDC) were investigated. GDC powder was prepared by solvent deficient method and sintered at 1650 °C for 10 h to achieve dense ceramics with ~8 μm grain size. The densified GDC samples were subsequently annealed using a 60 W infrared laser at over 2100 °C for 1 h under a thermal gradient equivalent to ~0.3–0.5 °C/μm. The post-annealed samples at 2150 °C for 1 h exhibit grains with average length and width of 37 and 28 μm, respectively. Electron backscattered diffraction (EBSD) analysis revealed that the post-annealed sample at 2150 °C consists of grains oriented close to five principal directions (<4 3 10>, <0 0 1> and <13 1 14> on [0 0 1], and <7 6 20> and <7 2 7> on [0 1 0]) within a tolerance angle of ±10°, whereas the grains of the pre-annealed sample are randomly oriented. Gadolinium diffuses 20–30 μm away from the irradiated surface, with the measured composition of regions deeper than 30 μm, Ce 0.86 Gd 0.14 O 1.93 , is close to that of the pre-annealed sample, Ce 0.87 Gd 0.13 O 1.94 . Enhancement of total conductivity of the post-annealed GDC (1.1 × 10 -3 S cm -1 at 500 °C, and 2.1 × 10 -2 S cm -1 at 700 °C) is observed when compared to the pre-annealed GDC (3.1 × 10 -5 S cm -1 at 500 °C, and 1.7 × 10 -3 S cm -1 at 700 °C), and points to the decrease in the grain boundary (GB) resistivity. This could be attributed to both the change in GB area and grain alignment.

36 MATERIALS SCIENCE↗

DOE OSTI2026

SOLPS-ITER modeling of a dedicated divertor for negative triangularity operation on DIII-D

The design of a new dedicated divertor for negative triangularity (NT) operation on DIII-D with neutral baffles and pumping is informed by SOLPS-ITER transport modeling. This dedicated NT divertor is the latest step in a progression of NT shapes with various divertor characteristics explored on DIII-D, including NT shapes at reduced triangularity and a campaign with stronger shaping that included new armored components on the outboard side. SOLPS simulations played a key role in these divertor designs. Interpretive simulations, using cross-field diffusivities constrained by experimental data in the NT Shelf shape were used to inform the design of the 2023 armor campaign components. A similar procedure used armor campaign data to predict conditions for the dedicated NT divertor. The predictive simulations were used to assess the divertor fluxes, detachment threshold, pumped flux, and neutral leakage. For the dedicated NT divertor, SOLPS simulations and two-point-modeling were used to show the relative impact of magnetic topology (mainly longer connection length) and divertor closure on the divertor conditions relative to the armor campaign. It is predicted that the dedicated NT divertor reaches detachment (measured by target ion flux rollover) at a lower upstream density (≈(1.75−−2.4)×1⁢019m−3) as compared to the armor campaign shape. For the preliminary design geometry, divertor closure reduces the neutral leakage by ≈10%. Parametric optimization indicating further ≈20%–60% improvement in the leakage flux and recycled flux crossing the pump entrance is possible for relatively minor changes to the divertor and baffle layout.

Lore, Jeremy [ORNL] (ORCID:000000029192465X)↗

DOE OSTI2021

Validation of the HyRAM+ physics models for use with propane

The Hydrogen Risk Assessment Model Plus (HyRAM+) toolkit combines quantitative risk assessment with simulations of unignited dispersion, ignited turbulent diffusion flames, and indoor accumulation with delayed ignition of fuels. HyRAM+ is differentiated from HyRAM in that it includes models and leak data for other alternate fuels. The models of the physical phenomena need to be validated for each of the fuels in the toolkit. This report shows the validation for propane which is being used as a surrogate for autogas, which is a mixture of propane and butane and used in internal combustion engines in vehicles. For flame length comparisons, five previously published experiments from peer reviewed journals were used to validate our models. The validation looked at flame lengths and flame widths with respect to different leak diameters, mass flow rates, and source pressures. Most of the sources included more than one set of experimental data, which were collected using different methods (CCD cameras, IR visualization etc.). In general, HyRAM+ overpredicts the flame lengths by around 65%. For heat and radiation models, we compared the heat flux and radiation data reported from two different sources to the values calculated by HyRAM+. For higher mass flow rates, the HyRAM+ calculated flame length results gave a better estimate of what is found in the experiments (65% error), but a higher error (85%) is observed between the HyRAM+ calculated lengths and the experimental flame lengthsfor lower mass flows. Some differences can be attributed to outdoor environmental effects (i.e. wind speed) and uncertainties in jet flame shapes. The propane flame trajectory is predicted for a high Reynolds number case with Re = 12,500 and a low Reynolds number case where Re = 2,000. The Re=12,500 case which is momentum dominated matches well with the experimental flame trajectory, but the agreement for the bouancy driven low Reynolds number case is not as good. Dispersion modeling for unignited propane was also analyzed. We compared the mole fraction, mixture fraction, mean velocity, concentration half width, and inverse mass concentration over an axial distance from different credible journals to the values calculated by HyRAM+. The results display good agreement but generally, HyRAM+ predicts a wider profile for mole fraction and mixture fraction experiments. Overall, HyRAM+’s results are reasonable for predicting the flame length, heat flux, flame trajectory, and dispersion for propane and can be used in risk analyses

08 HYDROGEN↗

DOE OSTI2023

Elastic Flow Modeling for Hydropower Digital Twins

This report details the elastic, unsteady, one-dimensional flow equations that are used to model flow through a penstock in a hydropower facility. The elastic flow model is accurate even in cases of fast transients, long penstock length, and high gravitation head. The compressibility of the water and elasticity of the pipe walls are explicitly accounted for in the developed models so that the water hammer phenomena can be accurately captured. The elastic flow model is coupled to a mechanistic turbine model to resolve the dynamic feedbacks between the elastic water column and the turbine rotation rate. A finite volume method is employed to solve the governing equations, and the method is shown to have low numerical diffusion in sharp gradient phenomena, such as those encountered when simulating water hammer. The method is applied to single dimensional linear advection benchmark problem and numerical results are compared with analytic results. This is followed on by an application to a full hydropower system with a coupled turbine. The elastic flow model results are compared against an inelastic model.

13 HYDRO ENERGY↗

DOE OSTI2023

In-Situ Spatial Mapping of Hydrogen in Yttrium Hydrides at LANSCE (FY23 Version, Rev. 1)

This report summarizes the development of neutron imaging capabilities and experimental activities performed at the Los Alamos Neutron Science Center (LANSCE) with the main goal of measuring temperature-driven hydrogen diffusion within bulk-yttrium hydride (YH x ) materials. Yttrium hydride is the leading candidate to serve as a solid neutron moderator in microreactor cores, owing to its high density of hydrogen atoms as well as its superior thermal stability compared to all other metal hydrides. The experimental results and technique developments reported herein support the U.S. Department of Energy Office of Nuclear Energy’s (DOE-NE) Microreactor Program under Technology Maturation. In particular, it addresses the critical need to experimentally validate and verify hydrogen-diffusion models of metal hydrides used in high-temperature microreactor designs by means of high-spatial-resolution neutron imaging. These capabilities were designed to apply large temperature gradients across centimeter-sized YH x pellets to simulate conditions faced in the microreactor environment. In principle, neutron imaging, combined with in-situ sample heating, enables near real-time tracking of hydrogen diffusion in YH x on the sub-millimeter scale. In this report, an overview of neutron imaging methodology and technologies are given in the context of recent spatial measures of hydrogen concentrations in similar metal hydrides. Additionally, the commissioning and operation of a custom-built compact dual-zone furnace is given along with details on three in-situ heating measurements of YH x performed over the 2020 to 2022 LANSCE operation cycles. The aims of these experiments ranged from furnace commissioning, determining sample quality, i.e., hydrogen uniformity via neutron computed tomography, and studying the effects of applied temperature-gradients on YH x pellets. Analyses and results from these neutron imaging measurements are given along with outlooks and guidelines for optimal future hydrogen diffusion measurements. Our conclusions are as follows. Image analyses indicate that centimeter-sized yttrium hydride cylindrical pellets exhibit uniform, whole-body hydrogen desorption and absorption without clear temperature dependence as reflected in the image attenuation at the opposing ends of each sample. This suggests that despite the large magnitude in temperature gradients applied by the furnace heating elements, the sample equilibrates to an unknown intermediate temperature. The origin of this result is likely the combination of short sample length (∼1cm) and use of a TZM can for containment where the latter created a thermal short across the sample. Nevertheless, the results from the most recent measurements indicate that neither significant concentration gradients of hydrogen were formed in centimeter-sized samples through the entire temperature range (25 °C to 950 °C) nor any formed due to temperature gradients on the order of 50 °C/cm up to 700 °C/cm. Furthermore, images from the FY2021 and FY2022 measurements indicate that samples of YH x , fabricated from either the direct hydride or powder metallurgy methods, are highly uniform in their hydrogen concentration to within the measurements’ spatial resolutions. The following questions arise from these latest results: 1) What is the intermediate temperature of the pellets in the TZM cans? 2) How quickly does the temperature equilibrate within the sample? and, 3) Do the observed changes in image attenuation follow known pressure-composition-temperature relations of yttrium hydride?

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2024

A phase-field diffraction model for thermo-hydro-mechanical propagating fractures

This paper introduces a novel diffraction based thermo-hydraulic–mechanical (THM) model for fracture propagation using a phase-field fracture (PFF) approach. The key innovation of the THM-PFF model lies in its integrated treatment of four solution variables—displacements, phase-field, pressure, and temperature—each governed by a combination of conservation of momentum (mechanics problem), a variational inequality (constrained minimization problem), mass conservation (pressure problem), and energy conservation (temperature problem). This leads to a new formulation of a coupled variational inequality system. A major advancement is the development of an extended fixed-stress algorithm, where displacements, phase-field, pressures, and temperatures are solved in a staggered sequence. An important aspect of this work is the global coupling of pressures and temperatures across the domain using diffraction systems, with diffraction coefficients defined by material parameters weighted by the diffusive phase-field variable. To ensure robust local mass conservation, we employ enriched Galerkin finite elements (EG) for both pressure and temperature diffraction equations. By enriching the continuous Galerkin basis functions with discontinuous piecewise constants, EG accurately represents solution and parameter discontinuities while preserving local mass and energy conservation—crucial aspects for THM problems and realistic behavior. Moreover, the use of a predictor–corrector local mesh adaptivity scheme is employed, allowing the model to handle small phase-field length-scale parameters while maintaining high numerical accuracy and reasonable computational cost. Furthermore, these new model and algorithmic developments represent significant advances in the field and have been substantiated through rigorous numerical tests.

Diffraction systems↗