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DOE OSTI2026

Mitigation of polysulfide shuttle effect in Li-S batteries through catalytic disproportionation reaction

Polysulfides are poorly retained within porous cathodes and readily diffuse into the electrolyte over time, leading to the well-known shuttle effect that undermines the reversibility of Li-S batteries. Here, in this study, we demonstrate that catalytic disproportionation of polysulfides provides an effective pathway to suppress this process by rapidly converting dissolved species into solid sulfur and sulfides, thereby preventing their migration into the electrolyte. Fundamentally, the sluggish kinetics of sulfur redox reactions are responsible for the accumulation and redistribution of soluble polysulfides in the bulk electrolyte. By accelerating these kinetics, catalyzed disproportionation not only confines sulfur within the conductive cathode matrix but also promotes the homogeneous precipitation of Li₂S₂/Li₂S, which enhances electrochemical reversibility and cycling stability. Using nitrogen-doped carbon (NC800) as a model catalyst, we reveal its ability to drive a pseudo-16-electron reduction pathway, leading to a single dominant Li₂S product and uniform deposition within the porous framework. In contrast, a non-catalytic carbon (KB) yields multiple polysulfide intermediates and heterogeneous deposition. The mechanistic insights provided here highlight the pivotal role of catalytic disproportionation in reshaping sulfur redox pathways and offer a rational strategy for mitigating polysulfide shuttling in practical Li-S pouch cells.

25 ENERGY STORAGE↗

DOE OSTI2022

Rotational and translational diffusion of liquid n-hexane: EFP-based molecular dynamics analysis

Molecular Dynamics (MD) simulations based on the Effective Fragment Potential (EFP) method are utilized to provide a comprehensive assessment of diffusion in liquid n-hexane. We decompose translational diffusion into components along and orthogonal to the long axis of the molecule. Rotational diffusion is decomposed into tumbling and spinning motions about this axis. Our analysis yields four corresponding diffusion coefficients which are related to diagonal entries in the complete 6 × 6 diffusion tensor accounting for the three rotational and three translational degrees of freedom and for the potential coupling between them. However, coupling between different degrees of freedom is expected to be minimal for a natural choice of the molecular body-fixed axis, so then off-diagonal entries in the tensor are negligible. This expectation is supported by a hydrodynamic analysis of the diffusion tensor which treats the liquid surrounding the molecule being tracked as a viscous continuum. Thus, the EFP MD analysis provides a comprehensive characterization of diffusion and also reveals expected shortcomings of the hydrodynamic treatment, particularly for rotational diffusion, when applied to neat liquids.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2012

A trigonal nodal SP3 method with mesh refinement capabilities - Development and verification

The neutronics model of the nodal reactor dynamics code DYN3D developed for 3D analyses of steady states and transients in Light-Water Reactors has been extended by a simplified P{sub 3} (SP{sub 3}) neutron transport option - to overcome the limitations of the diffusion approach at regions with significant anisotropy effects. To provide a method being applicable to reactors with hexagonal fuel assemblies and to furthermore allow flexible mesh refinement, the nodal SP{sub 3} method has been developed on the basis of a flux expansion in triangular-z geometry. In this paper, the derivation of the trigonal SP{sub 3} method is presented in a condensed form and a verification of the methodology on quasi-pin level is performed by means of two single-assembly test examples. The corresponding pin-wise few-group cross sections were obtained by the deterministic lattice code HELIOS. The power distributions were calculated using both the trigonal DYN3D diffusion and SP{sub 3} solver and compared to the HELIOS reference solutions. Close to regions with non-negligible flux gradients, e.g., caused by the presence of a strong absorbing material, the power distribution calculated by DYN3D-SP{sub 3} shows a significant improvement in comparison to the diffusion method. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

DOE OSTI2022

Electronic structure of α - RuCl 3 by fixed-node and fixed-phase diffusion Monte Carlo methods

Layered material α-RuCl 3 has caught wide attention due to its possible realization of Kitaev's spin liquid and its electronic structure that involves the interplay of electron-electron correlations and spin-orbit effects. Several DFT+U studies have suggested that both electron-electron correlations and spin-orbit effects are crucial for accurately describing the band gap. This work studies the importance of these two effects using fixed-node and fixed-phase diffusion Monte Carlo calculations both in spin-averaged and explicit spin-orbit formalisms. In the latter, the Slater-Jastrow trial function is constructed from two-component spin orbitals using our recent quantum Monte Carlo (QMC) developments and thoroughly tested effective core potentials. Our results show that the gap in the ideal crystal is already accurately described by the spin-averaged case, with the dominant role being played by the magnetic ground state with significant exchange and electron correlation effects. We find qualitative agreement between hybrid DFT, DFT+U, and QMC. In addition, QMC results agree very well with available experiments, and we identify the values of exact Fock exchange mixing that provide comparable gaps. Explicit spin-orbit QMC calculations reveal that the effect of spin-orbit coupling on the gap is minor, of the order of 0.2 eV, which corresponds to the strength of the spin orbit of the Ru atom.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Optimizing Power Reclamation of Micro Hydro Turbines in WWTPs Aeration Basins

Abstract This study investigates the optimum operating conditions and design configurations that can optimize the power reclaimed by small hydro turbines derived by the rising water-bubble current. The rising current is generated by the compressed air introduced by the diffusers at the bottom of aeration basins of Wastewater Treatment Plants (WWTPs). While optimizing the power production, the standard oxygen transfer efficiency (SOTE) is monitored since it is a significant parameter that cannot be sacrificed in the operation of WWTPs. Using one set of turbine blades, it was found out that the highest velocity is obtained in the upper half of the water column (70% - 80%). In contrast, the lowest velocities were obtained just above the air diffuser and at the water surface. Testing started with using a single turbine (ST) to determine the location of the optimum power reclaimed at each tested airflow (1.18, 1.42, 1.65, and 1.89 L/s). Then using double turbine (DT) and triple turbine (TT) to compare their performance to the STs maximum power increased power reclamation. The maximum percentage of increase in power reclamation for DT is 19.59%, while it is 20.24% in the case of TT. At a commonly used airflow in WWTPs (1.42 L/s), the optimum configurations of DTs and TTs were selected to investigate the effect of having the proposed setup on the SOTE. For membrane diffusers, DTs and TTs limited the dispersion of the air bubbles in the tank, therefore, reducing the SOTE (8.3% for DT and 3.7% for the TT). The ceramic and sharp-nub diffusers were also tested versus rubber membrane ones to determine the effect of using the ceramic and sharp-nub diffusers on the power reclamation and SOTE. Ceramic diffusers neither achieve higher power reclamation than the membrane nor increases the SOTE. In contrast, sharp-nub diffusers increase the SOTE for all configurations compared to membranes, but this came into account of power reclamation, where sharp-nub diffusers cause a DT and a TT to produce less power than ST does.

Energy & Fuels↗

DOE OSTI2015

Solution Chemistry, Substrate, and Processing Effects on Chemical Homogeneity in Lead Zirconate Titanate Thin Films

The effects of chemistry, substrate, and processing conditions on through‐thickness cation distributions are explored in solution‐derived morphotropic composition lead zirconate titanate (PZT) films. Films prepared from chelate‐based and conventional sol–gel chemistries were spin cast onto Pt/ZnO/SiO 2 /Si and Pt/Ti/SiO 2 /Si substrates and pyrolyzed at 300°C, 350°C, and 400°C prior to crystallization at 700°C either in a preheated furnace or via rapid thermal processing. For films crystallized within a conventional furnace on Pt/ZnO/SiO 2 /Si substrates no chemical gradients were observed. All films prepared on Pt/Ti/SiO 2 /Si substrates had increased titanium concentrations near the PZT/Pt interfaces, and the source is shown to be titanium diffusing from the substrate metallization stack. The effect of heating method and rate was explored in films prepared on Pt/ZnO/SiO 2 /Si substrates with 15°C, 50°C, and 100°C/s heating rates within a rapid thermal annealer. Only one solution chemistry‐heating rate combination resulted in the formation of a chemical gradient: a conventional sol–gel chemistry and a 50°C/s heating rate. Infrared spectroscopy of pyrolyzed gel films showed absorption spectra differences in the bonding structure between the two chemistries with the conventional sol–gel‐derived films exhibiting a signature more similar to that of a PbTiO 3 gel, suggestive of a gel‐structure source of gradient formation during crystallization.

Ihlefeld, Jon F.↗

DOE OSTI2018

Prospective Environmental Analyses of Emerging Technology: A Critique, a Proposed Methodology, and a Case Study on Incremental Sheet Forming

Summary Prospective environmental assessment of emerging technology is necessary in order to inform designers of beneficial changes early in a technology's development, and policy makers looking to fund projects and nudge manufacturers toward the most sustainable application of a technology. Existing analyses often have shortcomings such as failing to consider the environmental impacts in all stages of a product's life cycle; implicitly assuming that the emerging technology will be cost‐effective wherever it is technically viable; and assuming optimistic application scenarios that discontinue long‐established trends in human behavior. In this article, we propose a new approach, complementary to the prospective and anticipatory life cycle assessment literature, addressing the above concerns and attempting to make sense of the large uncertainties inherent in such analyses by using distributions to model all the inputs. The paper focuses on emerging manufacturing technologies, such as incremental sheet forming (ISF), but the issues examined are also applicable to new end‐use products, such as autonomous vehicles. This paper makes use of approaches (such as Bass modeling and product cannibalization considerations) familiar to those in the business community who anticipate market diffusion of a new technology and the effect on existing technology sales. The proposed methodology is demonstrated by estimating the potential environmental impacts in the U.S. car industry by 2030 of an emerging double‐sided ISF process. Energy and cost models of ISF and drawing are used to estimate potential mean savings of around 100 TJ primary and 60 million U.S. dollars per year by 2030.

Cooper, Daniel R.↗

DOE OSTI2013

Reduction of phosphorus diffusion in germanium by fluorine implantation

The control of phosphorus (P) diffusion in germanium (Ge) is essential for the realisation of ultrashallow n-type junctions in Ge. This work reports a detailed study of the effect of fluorine (F) co-implantation on P diffusion in Ge. P and F profiles were characterized by secondary ion mass spectroscopy. The ion implantation damage was investigated using cross sectional transmission electron microscopy. It is shown that F co-implantation reduces the implanted P profile width and reduces both intrinsic and extrinsic P diffusion in Ge. A defect mediated mechanism for the strong influence of F co-implantation on P diffusion in Ge is proposed and invokes the formation of F{sub n}V{sub m} clusters in the F-amorphized Ge layer. A fraction of these F{sub n}V{sub m} clusters decorate the interstitial type end-of-range defects in the re-grown Ge layer and the rest react during re-growth with interstitial germanium atoms diffusing back from the amorphous crystalline interface. The Ge vacancies are then annihilated and mobile interstitial F is released and out diffuses from the surface. This results in a re-grown Ge layer which has a low vacancy concentration and in which the P diffusion rate is reduced. These results open the way to the realization of enhanced Ge n-type devices.

36 MATERIALS SCIENCE↗

DOE OSTI2017

In situ TEM observation of alpha-particle induced annealing of radiation damage in Durango apatite

A major issue in thermochronology and U-Th-Pb dating is the effect of radiation damage, created by α-recoils from α-decay events, on the diffusion of radiogenic elements (e.g., He and Pb) in host mineral. Up until now, thermal events have been considered as the only source of energy for the recovery of radiation-damage. However, irradiation, such as from the α-particle of the α-decay event, can itself induce damage recovery. Quantification of radiation-induced recovery caused by α-particles during α-decay events has not been possible, as the recovery process at the atomic-scale has been difficult to observe. Here we present details of the dynamics of the amorphous-to-crystalline transition process during α-particle irradiations using in situ transmission electron microscopy (TEM) and consecutive ion-irradiations: 1 MeV Kr 2+ (simulating α-recoil damage), followed by 400 keV He+ (simulating α-particle annealing). Upon the He + irradiation, partial recrystallization of the original, fully-amorphous Durango apatite was clearly evident and quantified based on the gradual appearance of new crystalline domains in TEM images and new diffraction maxima in selected area electron diffraction patterns. Thus, α-particle induced annealing occurs and must be considered in models of α-decay event damage and its effect on the diffusion of radiogenic elements in geochronology and thermochronology.

58 GEOSCIENCES↗

DOE OSTI2023

Achieving clean production with nanostructured coated milling tools dry machining low carbon steel

The advancement of clean production using nanostructured materials in subtractive manufacturing processes has focused on replacing the use of liquid lubrication with solid lubricants coated to conventional cutting tools machining low carbon steel (~ 0.2 wt. % carbon). However, little is known about the wear mechanisms that dominate such tools when coated with functional graded nanostructured coatings. The present study follows an international standard for characterizing such wear (ISO 8688) but uses advanced measurement techniques such as x-ray fluorescence technology to measure the diffusion of chemical species from tool to workpiece and vice versa, that contributes to tool wear with the view to enhance the principles of cleaner production. The results show that when commercially-available tools coated with the appropriate functionally graded industrial coating, diffusion does not take place and creates an effective chemical barrier during machining. The experimental methods used in the study include machining workpieces using a CNC milling machine, tachometer for measuring spindle speed, dynamometer for measuring cutting forces, infra-red camera for measuring cutting temperatures, chemical species diffusion wear using x-ray florescence detector, and an optical microscope for measuring tool wear. Coupled with the physical measurement of wear, it is concluded that mechanical wear dominates the milling of a low carbon steel and that thermal properties of the coatings do not correlate with such wear. It is also concluded that flank wear as a function of volume of workpiece removed and machining duration (machining index) is a sound method for assessing the transition of the stages of wear during clean machining operations. The present study not only has implication for the design of better cutting tools, but also advances dry machining processes that eliminate the use of liquid lubricants making subtractive production processes cleaner. The main conclusions drawn from this study show that coated tools have a longer life under dry conditions compared to uncoated tools and that there is no correlation between coating properties and tool wear. In conclusion, diffusion of chemical species into the cut chips did not occur because of the lack of thermally induced chemical wear of the cutting tool and that wear is caused by the gradual erosion of the flank face due to the chip abrading the cutting tool.

36 MATERIALS SCIENCE↗

DOE OSTI2019

DLTS Investigation of the Energy Spectrum of Si:Mg Crystals

Electrically active centers in n-type magnesium-doped silicon crystals are studied by deep-level transient spectroscopy (DLTS). Magnesium is introduced by diffusion from a metal film on the surface at 1100°C. It is found that two levels with a similar concentration of ~6 × 10{sup 14} cm{sup –3} dominate in the DLTS spectrum; the value approximately corresponds to the interstitial magnesium (Mg{sub i}) concentration expected from diffusion conditions and published data on the Hall effect. The dependence of the electron emission rate from these levels on the electric-field strength agrees qualitatively with the Poole–Frenkel effect, which indicates the donor nature of both levels, although the absolute value of the effect differs from theoretical value. The activation energies of these levels found by the extrapolation of emission rates measured at various temperatures to zero field are 112 and 252 meV, which coincides within the accuracy with energies of ground states of the first and second donor levels of Mg determined previously from optical absorption. Thus, it is shown that when using high-quality initial material and the selected diffusion mode, interstitial magnesium atoms are the dominant centers with levels in the upper half of the band gap.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2014

CdCl{sub 2} treatment related diffusion phenomena in Cd{sub 1−x}Zn{sub x}S/CdTe solar cells

Utilisation of wide bandgap Cd{sub 1−x}Zn{sub x}S alloys as an alternative to the CdS window layer is an attractive route to enhance the performance of CdTe thin film solar cells. For successful implementation, however, it is vital to control the composition and properties of Cd{sub 1−x}Zn{sub x}S through device fabrication processes involving the relatively high-temperature CdTe deposition and CdCl{sub 2} activation steps. In this study, cross-sectional scanning transmission electron microscopy and depth profiling methods were employed to investigate chemical and structural changes in CdTe/Cd{sub 1−x}Zn{sub x}S/CdS superstrate device structures deposited on an ITO/boro-aluminosilicate substrate. Comparison of three devices in different states of completion—fully processed (CdCl{sub 2} activated), annealed only (without CdCl{sub 2} activation), and a control (without CdCl{sub 2} activation or anneal)—revealed cation diffusion phenomena within the window layer, their effects closely coupled to the CdCl{sub 2} treatment. As a result, the initial Cd{sub 1−x}Zn{sub x}S/CdS bilayer structure was observed to unify into a single Cd{sub 1−x}Zn{sub x}S layer with an increased Cd/Zn atomic ratio; these changes defining the properties and performance of the Cd{sub 1−x}Zn{sub x}S/CdTe device.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2020

A Thin Alumina Film as a Tritium Adsorption Inhibitor for Stainless Steel 316

The effect of a thin alumina coating on stainless-steel 316 (SS316) samples on tritium adsorption and transport are discussed. Compact films of alumina were produced on the surfaces of pristine SS316 samples using an atomic layer deposition (ALD) technique. Subsequently, these samples were exposed for 24 hours to a deuterium-tritium gas mixture (P T =0.5 atm, 25°C). A combination of methods including selective-etching and programmed thermal desorption were employed to assess both, the depth profile of the tritium concentration in the sample and the total quantity of tritium absorbed respectively. Tritium was quantitatively determined through the measurement of beta radioactivity using liquid-scintillation counting techniques. Data suggest that SS316 with a thin film of alumina reduces the total tritium uptake by ~25% relative to uncoated samples. Significantly, such films appear to reduce, by a factor of 200, tritium diffusion into SS316 and therefore constitute an effective barrier against tritium transport. This observation is of practical importance for tritium and, generally, reactive gas handling.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Dirichlet absorbing boundary conditions for classical and peridynamic diffusion-type models

Diffusion-type problems in (nearly) unbounded domains play important roles in various fields of fluid dynamics, biology, and materials science. The aim of this paper is to construct accurate absorbing boundary conditions (ABCs) suitable for classical (local) as well as nonlocal peridynamic (PD) diffusion models. The main focus of the present study is on the PD diffusion formulation. The majority of the PD diffusion models proposed so far are applied to bounded domains only. In this study, we propose an effective way to handle unbounded domains both with PD and classical diffusion models. For the former, we employ a meshfree discretization, whereas for the latter the finite element method (FEM) is employed. The proposed ABCs are time-dependent and Dirichlet-type, making the approach easy to implement in the available models. The performance of the approach, in terms of accuracy and stability, is illustrated by numerical examples in 1D, 2D, and 3D.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Efficient diffusion of superdense lithium via atomic channels for dendrite-free lithium–metal batteries

The non-uniform aggregation of fast-diffused Li on an anode surface would aggravate its tip-effect-induced nucleation/growth, leading to the notorious dendrite growth in Li metal batteries (LMBs). Tuning the Li diffusion on the anode surface has been regarded previously as a mainstream method to induce its uniform deposition, while the diffusion of Li in the anode bulk is usually ignored. In this study, conceptually different from the classic surface modification, we propose a molecular tunnelling strategy to construct atomic channels in graphite bulk, which enables the fast diffusion of superdense Li. Density functional theory calculations and ab initio molecular dynamics simulations prove that the bulk diffusion through atomic channels could become a new and dominating path. Its reversible and efficient diffusion has been further visualized by in situ transmission electron microscopy. As a result, when coupled with high-loading LiFePO 4 cathodes (20 mg cm –2 ), a high areal capacity and 100% capacity retention are achieved over 370 cycles. Through this work a new strategy is developed based on the bulk-diffusion of superdense Li for dendrite-free LMBs, which can be pervasive in other high-performance energy storage systems.

25 ENERGY STORAGE↗

DOE OSTI2011

Redistribution of components in the niobium-silicon system under high-temperature proton irradiation

The redistribution of components in the niobium-silicon system during magnetron-assisted sputtering of niobium, vacuum annealing, and high-temperature proton irradiation is studied. It is established that, during magnetron-assisted sputtering followed by vacuum annealing, silicon penetrates through the metal film to the outer boundary of the film. Under high-temperature proton irradiation, the suppression of the diffusion of niobium into silicon is observed. This effect is attributed to the high concentration of radiation vacancies in the region of the Nb/Si interphase boundary.

36 MATERIALS SCIENCE↗

DOE OSTI2015

Incommensurate and commensurate modulations of Ba{sub 5}RTi{sub 3}Nb{sub 7}O{sub 30} (R = La, Nd) tungsten bronzes and the ferroelectric domain structures

Incommensurate and commensurate structural modulations of Ba{sub 5}RTi{sub 3}Nb{sub 7}O{sub 30} (R = La, Nd) tungsten bronze ceramics were investigated by using a cooling holder equipped transmission electron microscopy in the temperature range from 100 K to 363 K. The incommensurate modulation was observed in both Ba{sub 5}LaTi{sub 3}Nb{sub 7}O{sub 30} and Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30} at room temperature, while there was a transition from incommensurate tilted structure to commensurate superstructure for Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30} with decreasing temperature. The incommensurate and commensurate modulations were determined by the A-site occupancy of Ba and R cations. The A-site disorder resulted in larger incommensurability parameter δ and the diffusion of the satellite reflection spots. The effect of A-site disorder on the coupling between long-range dipolar order and the commensurate modulation was also discussed. The obvious ferroelectric 180° domains with spike-like shape parallel to c axis were observed for Ba{sub 5}NdTi{sub 3}Nb{sub 7}O{sub 30}, while no macro ferroelectric domain was determined for Ba{sub 5}LaTi{sub 3}Nb{sub 7}O{sub 30}.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

AIR Algebraic Multigrid for a Space-Time Hybridizable Discontinuous Galerkin Discretization of Advection(-Diffusion)

This article investigates the efficiency, robustness, and scalability of approximate ideal restriction (AIR) algebraic multigrid as a preconditioner in the all-at-once solution of a space-time hybridizable discontinuous Galerkin discretization of advection-dominated flows. The motivation for this study is that the time-dependent advection-diffusion equation can be seen as a “steady” advection-diffusion problem in $(d+1)$-dimensions and AIR has been shown to be a robust solver for steady advection-dominated problems. Numerical examples demonstrate the effectiveness of AIR as a preconditioner for advection-diffusion problems on fixed and time-dependent domains, using both slab-by-slab and all-at-once space-time discretizations, and in the context of uniform and space-time adaptive mesh refinement. A closer look at the geometric coarsening structure that arises in AIR also explains why AIR can provide robust, scalable, space-time convergence on advective and hyperbolic problems, while most multilevel parallel-in-time schemes struggle with such problems.

97 MATHEMATICS AND COMPUTING↗