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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.
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Neutron imaging the spatial progression of chemical oxidation of lithium-ion cathode material in a packed bed reactor
Emerging electrochemical systems relevant to energy applications including redox targeted flow batteries rely on chemical redox of solid electroactive materials using dissolved redox couples. One configuration to facilitate contact between the redox shuttles and solid material which is volume efficient is a packed bed reactor. While methods have been reported to assess the overall progression by analysis of the packed bed reactor effluent, herein analysis of the spatial progression of the chemical redox will be reported. Combination of neutron and x-ray tomography enabled assessing the pore and particle structure in the packed bed reactor and the spatial homogeneity of the reaction at different overall extents of conversion of the reactor bed. Finally, these characterization tools provide methods to probe the chemical redox processes occurring within the reactor environment.
Single photon emitters in van der Waals solids for quantum photonics: materials, theory and molecular-scale characterization probes
Strong light–matter interactions in two-dimensional layered materials (2D materials) have attracted the interest of researchers from interdisciplinary fields for more than a decade now. A unique phenomenon in some 2D materials is their large exciton binding energies (BEs), increasing the likelihood of exciton survival at room temperature. It is this large BE that mediates the intense light–matter interactions of many of the 2D materials, particularly in their monolayer limit, where the interplay of excitonic phenomena poses a wealth of opportunities for high-performance optoelectronics and quantum photonics. Within quantum photonics, quantum information science (QIS) is growing rapidly, where photons are a promising platform for information processing due to their low-noise properties, excellent modal control, and long-distance propagation. A central element for QIS applications is a single photon emitter (SPE) source, where an ideal on-demand SPE emits exactly one photon at a time into a given spatiotemporal mode. Recently, 2D materials have shown practical appeal for QIS which is directly driven from their unique layered crystalline structure. This structural attribute of 2D materials facilitates their integration with optical elements more easily than the SPEs in conventional three-dimensional solid state materials, such as diamond and SiC. In this review article, we will discuss recent advances made with 2D materials towards their use as quantum emitters, where the SPE emission properties maybe modulated deterministically. Here, the use of unique scanning tunneling microscopy tools for the in-situ generation and characterization of defects is presented, along with theoretical first-principles frameworks and machine learning approaches to model the structure-property relationship of exciton–defect interactions within the lattice towards SPEs. Given the rapid progress made in this area, the SPEs in 2D materials are emerging as promising sources of nonclassical light emitters, well-poised to advance quantum photonics in the future.
Current collector clad with lithium ion conducting solid electrolyte
An article for forming an electrochemical device is disclosed. The article comprises a metallic current collector clad with an ion conducting solid-electrolyte material such that intimate contact between the current collector and the ion conducting solid-electrolyte material is made. A lithium metal anode can be formed in situ between the current collector clad and the ion conducting solid-electrolyte material from lithium ions contained within a cathode material that is placed in contact with the ion conducting solid-electrolyte material. A bipolar electrochemical cell can be constructed from the article.
Design, Synthesis, and Characterization of Polymer Precursors to Li x PON and Li x SiPON Glasses: Materials That Enable All-Solid-State Batteries (ASBs)
LiPON-like glasses that form lithium dendrite impenetrable interfaces between lithium battery components are enabling materials that may replace liquid electrolytes permitting production of all-solid-state batteries (ASBs). Unfortunately, to date, such materials are introduced only via gas-phase deposition. Furthermore, we demonstrate the design and synthesis of easily scaled, lowtemperature, low-cost, solution-processable inorganic polymers containing LiPON/LiSiPON elements. OPCl 3 and hexachlorophosphazene [Cl 2 P=N] 3 provide starting points for elaboration using MNH 2 (M = Li/Na) or (Me 3 Si)NH followed by reaction with controlled amounts of LiNH 2 to produce oligomers/polymers with molecular weights (MWs) ≈1–2 kDa characterized by multinuclear NMR, gel permeation chromatography (GPC), thermogravimetric analysis (TGA), Fourier-transform infrared (FTIR), X-ray powder diffraction (XRD), X-ray photoelectron spectroscopy (XPS), and matrix-assisted laser desorption/ ionization (MALDI)-time-of-flight (ToF) offering stabilities to 150–200 °C and ceramic yields (800 °C) of 50–60%. 7 Li NMR suggests that precursor-bound Li + dissociates easily, beneficial for electrochemical applications. XPS shows higher N/P ratios (1–3) than via gas-phase methods (<1) correlating N/P ratios, 7 Li shifts, and Li + conductivities. Li 2 SiPHN offers the highest ambient conductivity of 3 × 10 –1 mS cm –1 at 400 °C/2 h/N 2 .
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.
ThermoPI—an Online Tool to Calculate Heat Transfer Through Foam Insulation
Thermal insulation materials with ultra-low effective thermal conductivity are crucial for a multitude of applications. Over the years, a significant amount of experimental work has been dedicated to creating new insulation materials with low thermal conductivity. Similarly, substantial efforts have been made to enhance the theoretical understanding of thermal transport mechanisms in thermal insulation materials and to push the boundaries of lower thermal conductivity. However, ample room remains for enhancing the thermal resistivity of closed-cell foam insulations. To aid in the development of ultra-low effective thermal conductivity foam insulations, Oak Ridge National Laboratory has introduced a unique online tool, ThermoPI. This tool calculates not only the effective thermal conductivity but also the thermal conductivity components for porous materials, including gases, solids, and radiative, based on the materials’ structural information (e.g., porosity, pore size, gas species, pressure, solid species, pore geometry, and temperature).This tool collected and improved the existing theoretical models for thermal insulation materials’ gas, solid, and radiative thermal conductivity. These improved models have been validated with experimental data. Effective medium theory and sound velocity softening effects are considered for solid thermal conductivity. The built-in solid materials include polystyrene, polyurethane, polyethylene, and silica. Users are allowed to input new solid materials that are not built inside the tool. For gas thermal conductivity, the subcontinuum Knudsen effect is considered. In addition to several built-in gases, users can input new gases. For solid and radiative thermal conductivity calculations, several models are available to select, and the tool can determine the best model to choose based on the materials that users input. Users are also allowed to change selections manually. In addition, the tool can also calculate the effect of interfacial resistance on the overall thermal conductivity of layered materials. This work will elaborate on the tool and discuss how it can guide the development of new insulation products.
Novel Superionic Na Conductors for Solid‐State Na batteries: Materials and Interface
This project aims to advance the fundamental understanding on how the cation or anion doping influence on the crystal structure, phase stability and ion transport of novel Na superionic conductors. Specifically, we focus on the Na 3-x A x SbS 4-y X y family solid electrolytes (A: cation dopant, X: anion dopant), a class of promising materials for all-solid-state sodium batteries owing to their high ionic conductivity and compositional tunability. By integrating materials synthesis, neutron scattering, and electrochemical characterization and theoretical simulations, this project sees to elucidate 1) how does the synthesis approaches (solid-state reaction, low-temperature reaction) on the phase purity and doping process; 2) how chemical doping (A: cation dopants such as Sn; X: anion dopants such as Se, F) modulate lattice dynamics and Na+ migration as well as interface stability toward Na metal. Specifically, this project’s proposed technology involves three objectives: (1) synthesize novel Na-ion conductors (anion or cation doped Na 3 SbS 4 ) with high phase purity and examine their structural features (e.g., phase stability); (2) understand Na-ion conductive properties of new Na-ion conductors through a combination of experimental characterizations and theoretical simulations; (3) investigate the interface stability of novel Na superionic conductors with electrode materials in solid-state Na batteries. These objectives will be achieved through combined experimental synthesis/characterizations and computational approaches. The obtained knowledge will provide a comprehensive synthesis-structure-property correlation, enabling the rational design of novel solid-state conductors with excellent conductivity and stability.
An interface-aware sub-scale dynamics multi-material cell model for solids with void closure and opening at all speeds
Here, we present a multi-material cell model (closure model) for demanding arbitrary Lagrangian-Eulerian (ALE) simulations of fluids and solids. It is based on the interface-aware sub-scale dynamics (IASSD) approach which utilizes the exact material interface geometry within the computational cell to calculate internal material interactions. Our formulation of the closure model also aims to improve the accuracy in low-speed impact events. Voids are used to represent ambient vacuum and internal free boundaries of the distinct materials. Void regions can close and open at contact surfaces, allowing a transition from contact physics to free motion in vacuum. The coupling of void closure and opening with a new formulation of the IASSD model for solids is tested on several one- and two-dimensional numerical examples, ranging from gas expansion in vacuum to planar and round object impacts at various speeds.
Orientation-dependent mutual crystalline and amorphous order in a single phase solid
Amorphous materials distinguish themselves from crystalline materials by lacking long-range order while retaining structural order at the local scale (2–5 Å). However, the complexity in topological and chemical order prevents current characterization tools from fully unveiling the structure in disordered materials. Consequently, the nature of medium-range order in amorphous materials has remained elusive. The Zachariasen and crystal competing models have been proposed to describe disordered phases and have both been verified through synthesis and characterization. The main difference between them is thought to be whether the amorphous phase shows medium-range order. Here we demonstrate a form of organized inorganic matter that is amorphous in two dimensions, while exhibiting long-range order and a high degree of crystallinity in the third. The structure consists of periodically stacked 2-dimensional amorphous Nb-W-O monolayers without long-range in-plane order. The unique periodic and therefore crystalline stacking along one principal axis enables direct imaging and revealed that the amorphous Nb-W-O monolayers formed in agreement with the Zachariasen model for 2 dimensions. Our findings show that the gap between crystalline and amorphous materials does not only depend on medium-range order but can also apply to principal dimensions within the same solid.
Electrochemical generation of liquid and solid sulfur on two-dimensional layered materials with distinct areal capacities
It has recently been shown that sulfur, a solid material in its elementary form S8, can stay in a supercooled state as liquid sulfur in an electrochemical cell. We establish that this newly discovered state could have implications for lithium–sulfur batteries. Here, through in situ studies of electrochemical sulfur generation, we show that liquid (supercooled) and solid elementary sulfur possess very different areal capacities over the same charging period. To control the physical state of sulfur, we studied its growth on two-dimensional layered materials. We found that on the basal plane, only liquid sulfur accumulates; by contrast, at the edge sites, liquid sulfur accumulates if the thickness of the two-dimensional material is small, whereas solid sulfur nucleates if the thickness is large (tens of nanometres). Correlating the sulfur states with their respective areal capacities, as well as controlling the growth of sulfur on two-dimensional materials, could provide insights for the design of future lithium–sulfur batteries.
Tuning collective anion motion enables superionic conductivity in solid-state halide electrolytes
Halides of the family Li 3 MX 6 (M = Y, In, Sc and so on, X = halogen) are emerging solid electrolyte materials for all-solid-state Li-ion batteries. They show greater chemical stability and wider electrochemical stability windows than existing sulfide solid electrolytes, but have lower room-temperature ionic conductivities. Here, in this work, we report the discovery that the superionic transition in Li 3 YCl 6 is triggered by the collective motion of anions, as evidenced by synchrotron X-ray and neutron scattering characterizations and ab initio molecular dynamics simulations. Based on this finding, we used a rational design strategy to lower the transition temperature and thus improve the room-temperature ionic conductivity of this family of compounds. We accordingly synthesized Li 3 YCl x Br 6-x and Li 3 GdCl 3 Br 3 and achieved very high room-temperature conductivities of 6.1 and 11 mS cm -1 for Li 3 YCl 4.5 Br 1.5 and Li 3 GdCl 3 Br 3 , respectively. These findings open new routes to the design of room-temperature superionic conductors for high-performance solid batteries.
Composite 3D-printed reactors for gas absorption, purification, and reaction
A composite material for gas capture including CO 2 capture and capture of other gases. The composite material includes solid or liquid reactive material, filler material, and a gas-permeable polymer coating such that the reactive material forms micron-scale domains in the filler material.
NaSICON-type materials for lithium-ion battery applications: Progress and challenges
Lithium-ion batteries (LIBs) are widely used in electric vehicles, energy storage, smart grids, and portable devices due to their high average output voltage and energy density. NaSICON-type materials have been identified as potential candidates for electrode and solid electrolyte materials for LIBs due to their 3D framework, which contains Li + ions, excellent ionic conductivity, and thermal stability. NaSICON-type materials have a 3D framework and a fast Li + diffusion pathway, making them suitable for use in LIBs. However, their application as solid electrolytes is limited due to poorer ionic conductivity and interfacial stability compared to commercialized liquid electrolytes. Furthermore, their use as electrode materials is restricted by their low electronic conductivity. Here, this review provides an overview of NaSICON-type materials, including their common structure, Li + diffusion mechanism, and preparation strategies. The article also discusses the application and modification strategies of NaSICON-type materials for LIBs, classifying them as anode materials, cathode materials, and solid electrolyte materials. Additionally, the potential use of NaSICON-type materials as modification materials for cathode materials for LIBs is briefly mentioned. Building on previous work on NaSICON-type materials, we propose potential areas for further development and wider applications of these materials in LIBs.
Conductivity of cold sintered diphasic composites containing a ceramic active material and a solid-state electrolyte or carbon for all solid-state batteries
Low temperature sintering enables dense composites of ceramic active materials and conductive agents. Conductivity and microstructure of composites is characterized.
Generalized scaling of spin qubit coherence in over 12,000 host materials
Significance Atomic defects in solid-state materials are promising candidates as quantum bits, or qubits. New materials are actively being investigated as hosts for new defect qubits; however, there are no unifying guidelines that can quantitatively predict qubit performance in a new material. One of the most critical property of qubits is their quantum coherence. While cluster correlation expansion (CCE) techniques are useful to simulate the coherence of electron spins in defects, they are computationally expensive to investigate broad classes of stable materials. Using CCE simulations, we reveal a general scaling relation between the electron spin coherence time and the properties of qubit host materials that enables rapid and quantitative exploration of new materials hosting spin defects.
Crystalline materials for quantum computing: Semiconductor heterostructures and topological insulators exemplars
Abstract High-purity crystalline solid-state materials play an essential role in various technologies for quantum information processing, from qubits based on spins to topological states. New and improved crystalline materials emerge each year and continue to drive new results in experimental quantum science. This article summarizes the opportunities for a selected class of crystalline materials for qubit technologies based on spins and topological states and the challenges associated with their fabrication. We start by describing semiconductor heterostructures for spin qubits in gate-defined quantum dots and benchmark GaAs, Si, and Ge, the three platforms that demonstrated two-qubit logic. We then examine novel topologically nontrivial materials and structures that might be incorporated into superconducting devices to create topological qubits. We review topological insulator thin films and move onto topological crystalline materials, such as PbSnTe, and its integration with Josephson junctions. We discuss advances in novel and specialized fabrication and characterization techniques to enable these. We conclude by identifying the most promising directions where advances in these material systems will enable progress in qubit technology.
Effect of directed aging on nonlinear elasticity and memory formation in a material
Disordered solids often change their elastic response as they slowly age. Using experiments and simulations, we study how aging disordered planar networks under an applied stress affects their nonlinear elastic response. We are able to modify dramatically the elastic properties of our systems in the nonlinear regime. Using simulations, we study two models for the microscopic evolution of properties of such a material; the first considers changes in the material strength, while the second considers distortions in the microscopic geometry. Both models capture different aspects of the experiments including the encoding of memories of the aging history of the system and the dramatic effects on the material’s nonlinear elastic properties. Our results demonstrate how aging can be used to create complex elastic behavior in the nonlinear regime.