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DOE OSTI2021

Carbonation of model cement pastes: The mineralogical origin of microstructural changes and shrinkage

This study explored the reactive processes of atmospheric carbonation and the consequences with respect to cementitious materials. Two model pastes were used: hydrated C{sub 3}S (including C-S-H and portlandite) and a paste prepared by hydrating a blend of C{sub 3}S and nanosilica (including C-S-H only). The two pastes were carbonated under accelerated conditions in the laboratory. The resulting mineralogical assemblage was examined using X-ray diffraction, thermogravimetric analysis and nuclear magnetic resonance. The microstructural changes were studied by X-ray tomography and porosimetry, and their macroscopic impacts were evaluated through gas diffusion and shrinkage measurements. The use of model pastes allowed for the evaluation of the change in solid volume induced by the carbonation of C-S-H. C-S-H decalcification and subsequent silica chain polymerisation were found responsible for carbonation shrinkage (and potentially cracking). Finally, the results highlight the protective role of portlandite: portlandite helped in limiting C-S-H decalcification and then reducing carbonation shrinkage and cracking.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Active Sites in the Dealuminated Beta Zeolite-Supported Cobalt Catalyst for Non-Oxidative Ethane Dehydrogenation

Dispersed metal species in siliceous zeolites have been actively studied for non-oxidative dehydrogenation of ethane (NDE). Fundamental insights into the dynamics of metal species in zeolites under reaction conditions have rarely been explored. Herein, we report an atomic level understanding of the dynamics and activity of cobalt (Co) sites in dealuminated Beta zeolite (DeAl-BEA) for NDE during induction and reaction conditions with extensive characterization techniques such as diffuse reflectance UV–vis, solid state nuclear magnetic resonance and X-ray photoelectron, X-ray diffraction along with in situ Fourier transform infrared and X-ray absorption spectroscopy. For a catalyst with 0.5 mass % Co loading, tetrahedral Co 2+ mononuclear sites, di-coordinated to the zeolite framework and with two silanol groups in vicinity (i.e., (≡SiO) 2 Co(HO–Si≡) 2 ), form upon exposure to hydrogen during induction and persist through the NDE reaction. Increasing the Co loading to 3.0 mass % yielded Co sites with similar electronic and coordination structures but slightly elongated Co–O bonds. Upon cooling to room temperature, the Co sites persisted in the same coordination environment, though the disappearance of a feature in the Co K-edge near-edge region revealed changes in the active site’s electronic structure coinciding with modest shifts in bond lengths. The electronic structure and activity of (≡SiO) 2 Co(HO–Si≡) 2 sites were studied comparatively to a few other hypothetical Co 2+ coordination structures, using electronic structure calculations and microkinetic simulations. The simulations showed that NDE is controlled by β-hydride elimination following C–H bond activation and that Co-sites possessing flexibility because of neighboring silanol defects are more active. Interestingly, dinuclear Co–O–Co sites (i.e., (≡SiO)Co(HO–Si≡) 2 –O–(HO–Si≡) 2 Co(≡SiO)) were more active than the mononuclear (≡SiO) 2 Co(HO–Si≡) 2 sites because of favorable hydrogen bonding with the vicinal silanol groups. In conclusion, the present study bridges the gap between the knowledge acquired by ex-situ characterizations and the active sites under the reaction conditions in alkane dehydrogenation chemistry.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Direct Conversion of Methane to Ethylene and Acetylene over an Iron-Based Metal–Organic Framework

Conversion of methane (CH 4 ) to ethylene (C 2 H 4 ) and/or acetylene (C 2 H 2 ) enables routes to a wide range of products directly from natural gas. However, high reaction temperatures and pressures are often required to activate and convert CH 4 controllably, and separating C 2+ products from unreacted CH 4 can be challenging. Here, we report the direct conversion of CH 4 to C 2 H 4 and C 2 H 2 driven by non-thermal plasma under ambient (25 °C and 1 atm) and flow conditions over a metal–organic framework material, MFM-300(Fe). The selectivity for the formation of C 2 H 4 and C 2 H 2 reaches 96% with a high time yield of 334 μmol g cat –1 h –1 . At a conversion of 10%, the selectivity to C 2+ hydrocarbons and time yield exceed 98% and 2056 μmol g cat –1 h –1 , respectively, representing a new benchmark for conversion of CH 4 . In situ neutron powder diffraction, inelastic neutron scattering and solid-state nuclear magnetic resonance, electron paramagnetic resonance (EPR), and diffuse reflectance infrared Fourier transform spectroscopies, coupled with modeling studies, reveal the crucial role of Fe–O(H)–Fe sites in activating CH 4 and stabilizing reaction intermediates via the formation of an Fe–O(CH 3 )–Fe adduct. In addition, a cascade fixed-bed system has been developed to achieve online separation of C 2 H 4 and C 2 H 2 from unreacted CH 4 for direct use. Integrating the processes of CH 4 activation, conversion, and product separation within one system opens a new avenue for natural gas utility, bridging the gap between fundamental studies and practical applications in this area.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Revealing momentum-dependent electron–phonon and phonon–phonon coupling in complex materials with ultrafast electron diffuse scattering

Abstract Despite their fundamental role in determining many important properties of materials, detailed momentum-dependent information on the strength of electron–phonon and phonon–phonon coupling across the entire Brillouin zone has remained elusive. Ultrafast electron diffuse scattering (UEDS) is a recently developed technique that is making a significant contribution to these questions. Here, we describe both the UEDS methodology and the information content of ultrafast, photoinduced changes in phonon-diffuse scattering from single-crystal materials. We present results obtained from Ni, WSe 2 , and TiSe 2 , materials that are characterized by a complex interplay between electronic (charge, spin) and lattice degrees of freedom. We demonstrate the power of this technique by unraveling carrier–phonon and phonon–phonon interactions in both momentum and time and following nonequilibrium phonon dynamics in detail on ultrafast time scales. By combining ab initio calculations with ultrafast diffuse electron scattering, insights into electronic and magnetic dynamics that impact UEDS indirectly can also be obtained. Graphic Abstract

Dürr, Hermann A. (ORCID:0000000196808730)↗

DOE OSTI2020

Methods of making a component with variable magnetization and related components

A method of forming a component having a variation in saturation magnetization is presented. The method includes selectively diffusing nitrogen into a metallic component of a masked metallic component by exposing the masked metallic component to a nitrogen-rich atmosphere. The masked metallic component includes a patterned oxide layer formed on a surface of the metallic component, and the patterned oxide layer includes an oxide of a metal present in the metallic component. A related component is also presented.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Turbulent mixing by microscopic self-assembled spinners

A system for mixing particles that includes a liquid comprising inert particles and defining a liquid and air interface; magnetic microparticles suspended at the liquid and air interface; and a magnetic source configured to apply a uniaxial alternating magnetic field parallel to the liquid and air interface, wherein the uniaxial alternating magnetic field promotes a turbulent motion of the magnetic microparticles, which in turn promotes a diffusive motion of the inert particles.

Snezhko, Oleksiy↗

DOE OSTI2020

Thermal fluctuations in the Landau-Lifshitz-Bloch model

A formulation for thermal noise in the stochastic form of the Landau-Lifshitz-Bloch equation used for modeling the magnetization dynamics at elevated temperatures is presented here. The diffusion coefficients for thermal fluctuations are obtained via the Fokker-Plank equation using the mean-field approximation of the field in defining the free energy. The presented model leads to a mean magnetization consistent with the equilibrium magnetization for small and large particles. The distribution of the magnetization magnitude is of the Maxwell-Boltzmann type. The presented model was tested by studying the equilibrium magnetization in macrospin particles at high temperatures. The model is appealing for multiscale modeling, such as modeling heat assisted magnetic recording systems and all-optical magnetization reversal.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

Giant spin Seebeck effect through an interface organic semiconductor

Interfacing an organic semiconductor C 60 with a non-magnetic metallic thin film (Cu or Pt) has created a novel heterostructure that is ferromagnetic at ambient temperature, while its interface with a magnetic metal (Fe or Co) can tune the anisotropic magnetic surface property of the material. Here, we demonstrate that sandwiching C60 in between a magnetic insulator (Y 3 Fe 5 O 12 :YIG) and a non-magnetic, strong spin–orbit metal (Pt) promotes highly efficient spin current transport via the thermally driven spin Seebeck effect (SSE). Experiments and first principles calculations consistently show that the presence of C 60 reduces significantly the conductivity mismatch between YIG and Pt and the surface perpendicular magnetic anisotropy of YIG, giving rise to enhanced spin mixing conductance across YIG/C 60 /Pt interfaces. As a result, a 600% increase in the SSE voltage (V LSSE ) has been realized in YIG/C 60 /Pt relative to YIG/Pt. Temperature-dependent SSE voltage measurements on YIG/C 60 /Pt with varying C 60 layer thicknesses also show an exponential increase in V LSSE at low temperatures below 200 K, resembling the temperature evolution of spin diffusion length of C 60 . Our report emphasizes the important roles of the magnetic anisotropy and the spin diffusion length of the intermediate layer in the SSE in YIG/C 60 /Pt structures, providing a new pathway for developing novel spin-caloric materials.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Increased Defect Resistance and Ordering in MnBi 2 (Se 1– x Te x ) 4 via Accurate Diffusion Monte Carlo

Stabilizing materials and controlling defect formation remain key challenges in materials science, particularly for theory, where small energy differences must be resolved for accurate predictions. Here, we applied state-of-the-art theoretical methods to topological materials, focusing on MnBi 2 Te 4 (MBT), which is a promising intrinsic magnetic topological insulator. Antisite defects in MBT alter its electronic structure and magnetism, degrading topological properties and causing experimental inconsistencies. Using diffusion Monte Carlo and density functional theory, we investigated the thermodynamic stability and defect formation in MBT, MnBi 2 Se 4 (MBS), and MnBi 2 (Se 1–x Te x ) 4 . We found that MnBi 2 Se 2 Te 2 can be stable at finite temperatures, with higher defect formation energies due to stronger Mn–Se bonding and reduced internal strain. Se preferentially substitutes Te near Mn instead of Te in the outer layer, encouraging long-range ordering when incorporated. For MnBi 2 (Se 1–x Te x ) 4 , cluster expansion phase diagrams revealed solid solution behavior when x <0.5 and phase separation for larger x. MBT and MBS are topological insulators; therefore, the MnBi 2 (Se 1–x Te x ) 4 family could offer tunable topological behavior and improved stability.

MnBi2Te4↗

DOE OSTI2025

Minimizing particle aggregation in Sm 2 Fe 17 N 3 powders: A CaO-assisted reduction-diffusion approach

We report a novel synthesis of Sm 2 Fe 17 N 3 powders using a CaO-assisted reduction-diffusion (RD) approach. CaO plays a crucial role during mechanochemical processing – acting both as a dispersant and a surface coating agent, which helps to prevent agglomeration due to sintering of Sm 2 Fe 17 particles during the RD step. Together with the added dispersant, the CaO by-product formed during RD can be easily removed in the washing step resulting in fewer aggregated Sm 2 Fe 17 N 3 particles and lower oxygen contamination in the final product. The impact of varying CaO amounts was examined, and synthesis conditions were optimized to achieve phase-pure Sm 2 Fe 17 N 3 powders with less aggregation of magnetic particles. The powders synthesized with addition of 1 wt% CaO as dispersant exhibited the highest hard-magnetic properties: a coercivity (H c ) of 10.7 kOe and a maximum energy product ((BH) max ) of 17.3 MGOe. By densifying the Sm 2 Fe 17 N 3 powders using high-pressure spark plasma sintering, a bulk magnet with a (BH) max of 21.1 MGOe with 88 % of theoretical density was produced. In conclusion, reducing aggregation of the Sm 2 Fe 17 N 3 increases coercivity and remanence of these magnets.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Computational general relativistic force-free electrodynamics: II. Characterization of numerical diffusivity

Scientific codes are an indispensable link between theory and experiment; in (astro-)plasma physics, such numerical tools are one window into the universe’s most extreme flows of energy. The discretization of Maxwell’s equations – needed to make highly magnetized (astro)physical plasma amenable to its numerical modeling – introduces numerical diffusion. It acts as a source of dissipation independent of the system’s physical constituents. Understanding the numerical diffusion of scientific codes is the key to classifying their reliability. It gives specific limits in which the results of numerical experiments are physical. We aim at quantifying and characterizing the numerical diffusion properties of our recently developed numerical tool for the simulation of general relativistic force-free electrodynamics by calibrating and comparing it with other strategies found in the literature. Our code correctly models smooth waves of highly magnetized plasma. We evaluate the limits of general relativistic force-free electrodynamics in the context of current sheets and tearing mode instabilities. We identify that the current parallel to the magnetic field (j ∥ ), in combination with the breakdown of general relativistic force-free electrodynamics across current sheets, impairs the physical modeling of resistive instabilities. We find that at least eight numerical cells per characteristic size of interest (e.g., the wavelength in plasma waves or the transverse width of a current sheet) are needed to find consistency between resistivity of numerical and of physical origins. High-order discretization of the force-free current allows us to provide almost ideal orders of convergence for (smooth) plasma wave dynamics. The physical modeling of resistive layers requires suitable current prescriptions or a sub-grid modeling for the evolution of j ∥ .

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Study of Magnetic Field and Turbulence in the TeV Halo around the Monogem Pulsar

Magnetic fields are ubiquitous in the interstellar medium, including extended objects such as supernova remnants and diffuse halos around pulsars. Its turbulent characteristics govern the diffusion of cosmic rays and the multiwavelength emission from pulsar wind nebulae (PWNe). However, the geometry and turbulence nature of the magnetic fields in the ambient region of PWN is still unknown. Recent gamma-ray observations from HAWC and synchrotron observations suggest a highly suppressed diffusion coefficient compared to the mean interstellar value. In this study, we present the first direct observational evidence of the orientation of the mean magnetic field and turbulent characteristics by employing a recently developed statistical parameter "Y turb " in the extended halo around the Monogem pulsar. Our study points to two possible scenarios: nearly aligned toward the line of sight (LOS) with compressible modes dominance or high inclination angle toward the LOS and characterized by Alfvénic turbulence. The first scenario appears consistent with other observational signatures. Furthermore, we report that the magnetic field has an observed correlation length of approximately 3 ± 0.6 pc in the Monogem halo. Our study highlights the pivotal role of magnetic field and turbulence in unraveling the physical processes in TeV halos and cosmic-ray transport.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Analysis of thermal grooving effects on vortex penetration in vapor-diffused Nb 3 Sn

While Nb 3 Sn theoretically offers better superconducting radio-frequency (RF) cavity performance (Q 0 and E acc ) to Nb at any given temperature, peak RF magnetic fields consistently fall short of the ~400 mT prediction. The relatively rough topography of vapor-diffused Nb 3 Sn is widely conjectured to be one of the factors that limit the attainable performance of Nb 3 Sn-coated Nb cavities prepared via Sn vapor diffusion. Here we investigate the effect of coating duration on the topography of vapor-diffused Nb 3 Sn on Nb and calculate the associated magnetic field enhancement and superheating field suppression factors using atomic force microscopy topographies. It is shown that the thermally grooved grain boundaries are major defects which may contribute to a substantial decrease in the achievable accelerating field. Further, the severity of these grooves increases with total coating duration due to the deepening of thermal grooves during the coating process.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2024

Electron tail suppression and effective collisionality due to synchrotron emission and absorption in mildly relativistic plasmas

Synchrotron radiation losses are a significant cause of concern for high-temperature aneutronic fusion reactions such as proton–Boron 11. The fact that radiation losses occur primarily in the high-energy tail, where the radiation itself has a substantial impact on the electron distribution, necessitates a self-consistent approach to modeling the diffusion and drag induced by synchrotron absorption and emission. Furthermore, an accurate model must account for the fact that the radiation emission spectrum is momentum-dependent, and the plasma opacity is frequency-dependent. Here, we present a simple Fokker–Planck operator, built on a newly solved-for blackbody synchrotron diffusion operator, which captures all relevant features of the synchrotron radiation. Focusing on magnetic mirror fusion plasmas, we show that significant suppression of the electron distribution occurs for relativistic values of the perpendicular electron momentum, which therefore emit much less radiation than predicted under the assumption of a Maxwell–Jüttner distribution.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2021

High-coercivity ThMn 12 -type monocrystalline Sm–Zr–Fe–Co–Ti particles by high-temperature reduction diffusion

The ThMn 12 -type (Sm,Zr)1(Fe,Co,Ti) 12 compounds have the potential of powerful permanent magnets. Magnetically hard and anisotropic powders of such compound have been prepared by subjecting elemental oxides and Co mixed with Ca and CaO dispersant to a succession of high-energy ball-milling, reduction diffusion at 990–1220 °C and repeated washing. The size of the resulting ThMn 12 -type crystallites, their coercivity and fraction of monocrystalline particles were all found to increase with the reduction-diffusion temperature. Particles synthesized at 1220 °C were highly monocrystalline with a mean size of 0.54 μm and, after a magnetic-field alignment, exhibited a coercivity of 1.26 T and a full-density-projected maximum energy product of at least 209 kJ/m 3 (26.3 MGOe). Here, the strong positive effect of the reduction-diffusion temperature on the coercivity has been attributed to separation of the crystallites and to decrease in the incidence of structural defects.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Mixtures of octanol and an ionic liquid: Structure and transport

Ionic liquids (ILs) with long alkyl substituents are amphiphilic, which leads to a bicontinuous liquid structure. The strongly interacting anionic and cationic head groups form a long range charge network, with the hydrocarbon tails forming a nonpolar domain. Such nonpolar domains have been shown to dissolve a variety of neutral organic solvents. In mixtures of ILs with solvents the neutral organic molecules residing in the nonpolar domains experience different environments and friction from the charged cations and anions. Thus, the neutral molecules diffuse much faster than predicted by hydrodynamic scaling using the average viscosity of the mixture. Here, we report studies on the structure and transport properties of mixtures of 1-octanol with the IL trihexyltetradecylphosphonium bis(trifluoromethylsulfonyl)imide (P 6,6,6,14 + /NTf 2 – ). The majority of the atom fraction in the P 6,6,6,14 + cation comprises four hydrocarbon substituents. The unique amphiphilic nature of ILs with the P 6,6,6,14 + cation makes 1-octanol fully miscible with the IL at ambient temperatures. X-ray scattering experiments show that the IL structure persists in the mixtures for 1-octanol mole fractions as large as x oct = 0.90. The self-diffusion coefficients of the three molecular species in the mixtures were measured by NMR experiments. The self-diffusion of the P 6,6,6,14 + cation is well described by the Stokes–Einstein equation, while the diffusivity of the NTf 2 – anion is slightly lower than the hydrodynamic prediction. The measured diffusivities of octanol in these mixtures are 1.3–4 times higher than the hydrodynamic predictions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

Deep-learning-enabled Bayesian inference of fuel magnetization in magnetized liner inertial fusion

Fuel magnetization in magneto-inertial fusion (MIF) experiments improves charged burn product confinement, reducing requirements on fuel areal density and pressure to achieve self-heating. By elongating the path length of 1.01 MeV tritons produced in a pure deuterium fusion plasma, magnetization enhances the probability for deuterium–tritium reactions producing 11.8-17.1 MeV neutrons. Nuclear diagnostics thus enable a sensitive probe of magnetization. Characterization of magnetization, including uncertainty quantification, is crucial for understanding the physics governing target performance in MIF platforms, such as magnetized liner inertial fusion (MagLIF) experiments conducted at Sandia National Laboratories, Z-facility. We demonstrate a deep-learned surrogate of a physics-based model of nuclear measurements. A single model evaluation is reduced from O ( 10 – 100 ) (10–100) CPU hours on a high-performance computing cluster down to O ( 10 – 100 ) (10) ms on a laptop. This enables a Bayesian inference of magnetization, rigorously accounting for uncertainties from surrogate modeling and noisy nuclear measurements. The approach is validated by testing on synthetic data and comparing with a previous study. We analyze a series of MagLIF experiments systematically varying preheat, resulting in the first ever systematic experimental study of magnetic confinement properties of the fuel plasma as a function of fundamental inputs on any neutron-producing MIF platform. We demonstrate that magnetization decreases from B R ∼ 0.2 ~0.5 to B R ∼ 0.2 ~0.2 MG cm as laser preheat energy deposited increases from E preheat ∼ 460 ~460 J to E preheat ∼ 460 ~1.4 kJ. This trend is consistent with 2D LASNEX simulations showing Nernst advection of the magnetic field out of the hot fuel and diffusion into the target liner.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2022

A MeerKAT-meets-LOFAR study of MS 1455.0 + 2232: a 590 kiloparsec ‘mini’-halo in a sloshing cool-core cluster

ABSTRACT Radio mini-haloes are poorly understood, moderately extended diffuse radio sources that trace the presence of magnetic fields and relativistic electrons on scales of hundreds of kiloparsecs, predominantly in relaxed clusters. With relatively few confirmed detections to-date, many questions remain unanswered. This paper presents new radio observations of the galaxy cluster MS 1455.0+2232 performed with MeerKAT (covering the frequency range 872−1712 MHz) and LOFAR (covering 120−168 MHz), the first results from a homogeneously selected mini-halo census. We find that this mini-halo extends for ∼590 kpc at 1283 MHz, significantly larger than previously believed, and has a flatter spectral index (α = −0.97 ± 0.05) than typically expected. Our X-ray analysis clearly reveals a large-scale (254 kpc) sloshing spiral in the intracluster medium. We perform a point-to-point analysis, finding a tight single correlation between radio and X-ray surface brightness with a super-linear slope of $b_{\rm 1283\, MHz} = 1.16^{+0.06}_{-0.07}$ and $b_{\rm 145\, MHz} = 1.15^{+0.09}_{-0.08}$; this indicates a strong link between the thermal and non-thermal components of the intracluster medium. Conversely, in the spectral index/X-ray surface brightness plane, we find that regions inside and outside the sloshing spiral follow different correlations. We find compelling evidence for multiple sub-components in this mini-halo for the first time. While both the turbulent (re-)acceleration and hadronic scenarios are able to explain some observed properties of the mini-halo in MS 1455.0+2232, neither scenario is able to account for all the evidence presented by our analysis.

79 ASTRONOMY AND ASTROPHYSICS↗