Results for “novel materials” — Page 14

DOE OSTI2025

Non-volatile electric control of antiferromagnetic states on nanosecond timescales

Electrical manipulation of antiferromagnetic (AFM) states, a cornerstone of AFM spintronics, is a great challenge, requiring novel material platforms. Here we report the full control over AFM states by voltage pulses in the insulating Co 3 O 4 spinel well below its Néel temperature. We show that the strong linear magnetoelectric eﬀect is fully governed by the orientation of the Néel vector. As a unique feature of Co 3 O 4 , the magnetoelectric energy can easily overcome the weak magnetocrystalline anisotropy, thus, the N´eel vector can be manipulated on demand, either rotated smoothly or reversed suddenly, by combined electric and magnetic fields. We achieve the non-volatile switching within a few tens of nanoseconds between time-reversed AFM states in macroscopic volumes by voltage pulses. These observations render quasi-cubic antiferromagnets, like Co 3 O 4 , an ideal platform for the ultrafast (pico- to nanosecond) manipulation of microscopic AFM domains and may pave the way for the realization of AFM spintronic devices.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Molecular Symmetry in VQE: A Dual Approach for Trapped-Ion Simulations of Benzene

Understanding complex chemical systems—such as biomolecules, catalysts, and novel materials—is a central goal of quantum simulations. Near-term strategies hinge on the use of variational quantum eigensolver (VQE) algorithms combined with a suitable ansatz. However, straightforward application of many chemically-inspired ansatze yields prohibitively deep circuits. In this work, we employ several circuit optimization methods tailored for trapped-ion quantum devices to enhance the feasibility of intricate chemical simulations. The techniques aim to lessen the depth of the unitary coupled cluster with singles and doubles (uCCSD) ansatz's circuit compilation, a considerable challenge on current noisy quantum devices. Furthermore, we use symmetry-inspired classical post-selection methods to further refine the outcomes and minimize errors in energy measurements, without adding quantum overhead. Our strategies encompass optimal mapping from orbital to qubit, term reordering to minimize entangling gates, and the exploitation of molecular spin and point group symmetry to eliminate redundant parameters. The inclusion of error mitigation via post-selection based on known molecular symmetries improves the results to near milli-Hartree accuracy. These methods, when applied to a benzene molecule simulation, enabled the construction of an 8-qubit circuit with 69 two-qubit entangling operations, pushing the limits for variational quantum eigensolver (VQE) circuits executed on quantum hardware to date. 1 1 This manuscript has been authored in part by UT-Battelle, LLC, under contract DE-AC05-000R22725 with the US Department of Energy (DOE). The publisher acknowledges the US government license to provide public access under the DOE Public Access Plan(https://energy.gov/doe-public-access-plan).

Goings, Joshua↗

DOE OSTI2023

Crystal Growth and Characterization of Europium-Doped Rubidium Calcium Bromide Scintillators

National security strategies like gamma spectroscopy and high-energy X-ray radiography are limited, in part, by the scintillator used, prompting research into novel materials with improved properties. In this paper, Eu 2+ activated rubidium calcium bromide scintillators were grown via the vertical Bridgman method with a range of dopant concentrations. Light yield, energy resolution, and the afterglow of Rb 4 CaBr 6 :Eu and RbCaBr 3 :Eu improved with increasing Eu 2+ concentration, and scintillation decay time increased. The highest light yields of Rb 4 CaBr 6 :Eu and RbCaBr 3 :Eu were 71000 and 45000 ph/MeV, respectively.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Novel complex ceramic oxides, Ln 2 TiO 5 (Ln = La, Sm, Gd, Tb, Dy, Ho, Er, and Yb), for polyphase nuclear waste‐forms

Abstract As part of a broader study of ceramic nuclear waste‐forms, four different lanthanide titanates were fabricated; La 0.1 Sm 0.1 Gd 0.1 Tb 0.1 Dy 0.3 Ho 0.1 Er 0.2 YbTiO 5 , Sm 0.3 Gd 0.3 Dy 0.3 Yb 1.1 TiO 5 , Sm 0.1 Gd 0.4 Dy 0.4 Yb 1.1 TiO 5 , and Sm 0.2 Gd 0.2 Dy 0.2 Yb 1.4 TiO 5 . The aim was to produce single‐phase novel materials with cubic symmetry, capable of incorporating a wide variety of cations and with acceptable radiation tolerance. The chemistry flexibility and radiation tolerance are some of the major desirable properties for nuclear waste‐form materials. By using multiple lanthanides the average lanthanide radius can be controlled and consequently the structure, along with properties such as radiation tolerance. The radiation tolerance was assessed using in situ 1 MeV krypton irradiation and transmission electron microscopy characterization. Those materials for which cubic symmetry was achieved displayed better radiation tolerance; a greater critical fluence of ions ( F c ) was required for the crystalline to amorphous transition, and a lower temperature was required to maintain crystallinity ( T c ) during irradiation.

Aughterson, Robert D.↗

DOE OSTI2024

Science challenges and research opportunities for plasma applications in microelectronics

Low-temperature plasmas (LTPs) are essential to manufacturing devices in the semiconductor industry, from creating extreme ultraviolet photons used in the most advanced lithography to thin film etching, deposition, and surface modifications. It is estimated that 40%–45% of all process steps needed to manufacture semiconductor devices use LTPs in one form or another. LTPs have been an enabling technology in the multidecade progression of the shrinking of device dimensions, often referred to as Moore’s law. New challenges in circuit and device design, novel materials, and increasing demands to achieve environmentally benign processing technologies require advances in plasma technology beyond the current state-of-the-art. The Department of Energy Office of Science Fusion Energy Sciences held a workshop titled Plasma Science for Microelectronics Nanofabrication in August 2022 to discuss the plasma science challenges and technical barriers that need to be overcome to continue to develop the innovative plasma technologies required to support and advance the semiconductor industry. One of the key outcomes of the workshop was identifying a set of priority research opportunities (PROs) to focus attention on the most strategic plasma science challenges to address to benefit the semiconductor industry. For each PRO, scientific challenges and recommended strategies to address those challenges were identified. Furthermore, this article summarizes the PROs identified by the workshop participants.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Chapter 1: Halide Organic Photovoltaics for Energy: Hybrid Perovskites for Solar Cells

The following sections are included: Fundamentals of Photovoltaics, What Limits PV Device Efficiencies?, Traditional Photovoltaics, Perovskite Halide-Based Hybrid Semiconductors for Photovoltaics: Novel Materials in a League of Their Own, Solution Processability, Tunability, Perovskite Solar Cell Architectures, Pairing Perovskite Absorbers, Reduction/Oxidation and Electrochemical Reactivity Considerations for High-Performance Halide Perovskite Solar Cells, Metal Electrode Corrosion, Proton-Mediated Reduction of Ni3+ at NiOx Interfaces, Electrochemistry in Solid-State Perovskite Devices, Overview of Stability Considerations for High Performance Perovskite Solar Cells, Moisture-Induced Degradation, Oxygen-Mediated Degradation, Illumination-Dependent Degradation, Bias-Dependent Degradation, Stability Considerations for Charge Selective Contacts, Electrode-Induced Degradation Modes, Conclusion, and References.

absorbers↗

DOE OSTI2020

Sensitivity Analysis and Effective Parametrization of PEM Fuel Cell Models

The cost of proton-exchange-membrane fuel cells (PEMFCs) remains a major hurdle in large-scale commercialization of this technology. To improve their performance and reduce cost, novel materials and electrode designs are continuously envisioned, e.g., non-PGM catalyst layers, ultra-thin Pt/Pt-Ni based catalyst layers, structured ionomer arrays or NSTF catalyst layers.1 Understanding the impact of these improvement strategies can be extremely time and cost intensive due to complex physical phenomena and large design space. We have previously developed a PEMFC modeling framework2 which has been a time and cost effective tool for understanding and optimizing the complex multi-physics phenomena within PEMFCs; however, several of the cell parameters used in the modeling have large spread in measured data.3 Furthermore, several transport parameters such as water adsorption kinetics have not been accurately measured and the approximations are spread over several orders of magnitude. These uncertainties cause problems in ascertaining accuracy of the modeling approach and they reduce the predictive power of the numerical models. The aim of this work is to identify the sensitivity of PEFC numerical model outputs to various input parameters. The previously in-house developed MEA modeling framework2 is used for PEMFC modeling. The sensitivity of the model outputs with respect to inputs parameters is obtained by analyzing the condition numbers for different output-input pairs at varying operating conditions. An example of the sensitivity analysis is shown in Figure 1. The condition numbers are obtained for the entire possible range of input parameters at varying operating conditions to identify the most crucial parameters of the PEMFC model. Based on our preliminary analysis, parameters related to kinetics (exchange current density and ECSA) and heat/water management in electrodes and ionomer (ionomer fraction, thermal conductivity) are most crucial. One of the major goals of this work is to identify the most crucial set of parameters towards which the model shows maximum sensitivity. This will guide future experimentalists to measure these properties with higher accuracy. Furthermore, the sensitivity analysis will also enable us to optimize the PEMFC performance by selectively targeting the most sensitive parameters and thereby making the largest impact. Acknowledgements The work is funded under the Fuel Cell Performance and Durability Consortium (FC-PAD), by the Fuel Cell Technologies Office (FCTO), Office of Energy Efficiency and Renewable Energy (EERE), of the U.S. Department of Energy under contract number DE-AC02-05CH11231. The authors would like to thank Nathan Craig at Robert Bosch LLC for his valuable input in designing the sensitivity analysis. The authors would also like to thank Giovanna Bucci and Matthias Hanauer at Robert Bosch for their valuable inputs and discussion. References P. K. Sinha, W. Gu, A. Kongkanand and E. Thompson, J. Electrochem. Soc., 158, B831 (2011). L. M. Pant, M. R. Gerhardt, N. Macauley, R. Mukundan, R. L. Borup and A. Z. Weber, Electrochim. Acta, 326, 134963 (2019). R. Vetter and J. O. Schumacher, ArXiv181110091 Phys. (2018). Figure 1

Pant, Lalit↗

DOE OSTI2026

A Concept of a Convection–Cloud Chamber to Study Aerosol–Cloud–Drizzle Interactions

Understanding and quantifying the full chain of processes from aerosol activation to drizzle formation, and the associated feedbacks to the aerosol chemical and physical properties, all within a turbulent cloud are some of the toughest challenges in atmospheric chemistry and physics and are keys to the cloud–precipitation puzzle. This paper describes a concept for a new type of research facility consisting of a cloud chamber plus associated instrumentation and computational models, to explore aerosol–cloud interactions and processing, cloud optical properties, entrainment–cloud interactions, and quantitative assessment of drizzle onset. The envisioned design is for a 3 m × 3 m × 9 m chamber, such that the height is sufficient to achieve long lifetimes for aerosol processing and for significant drizzle growth by collision and coalescence. A suite of computational tools for simulating microphysical properties in the chamber provides a digital twin for designing the chamber and a range of example experiments. Theory and test results from novel remote sensing systems for exploring chemical and physical interactions and evolution of aerosols, cloud droplets, and drizzle within turbulent clouds are described. Testing of technology needed for the operation of a large-volume chamber, including aerosol generation methods and novel materials for water vapor boundary conditions, is described. Simulations suggest that spatially uniform turbulence and microphysical properties can be sustained in a steady state, with reasonable aerosol and water vapor fluxes, and that substantial drizzle can be produced through collision and coalescence of cloud droplets. Remaining challenges for more detailed engineering design and a discussion of possible first-light experiments are described.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Analysis of combustion chamber deposit growth on temperature swing thermal barrier coatings in a spark ignition engine

Temperature swing thermal barrier coatings (TBCs) have the potential to improve efficiency and performance through thermal management of the combustion chamber. However, the effects of combustion chamber deposits (CCDs) on the surface of the TBCs are unclear. Therefore, this paper analyzes the impact of CCD formation on a temperature swing TBC. A piston and a heat flux probe coated with a novel material are installed in a single-cylinder research engine at a low-load condition for 62.5 h to promote CCD growth. Every 12.5 h, the performance at a knock limited condition is assessed and thermophysical property measurements on the heat flux probe are performed. Net thermal efficiency increased by 0.4% absolute after 12.5 h relative to the baseline condition, but further CCD growth caused a dithering of efficiency between the 12.5 h and baseline points. The KLSA retarded consistently throughout this period. As a result, external property measurements with the coated heat flux probe showed an improvement in the thermophysical properties of the TBC/CCD layer.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2025

Quantum light: creation, integration, and applications

In today’s rapidly evolving quantum landscape, the generation and manipulation of quantum light not only represent fundamental challenges but also herald unprecedented opportunities in communication, computing, sensing, and imaging. This special issue brings together a collection of contributions that span the entire journey, from the creation of quantum light using novel materials and emitters to its seamless integration into photonic architectures and eventual deployment in advanced quantum applications. This special issue, “Quantum Light: Creation, Integration, and Applications,” features a collection of three review articles, five perspectives, and 23 original research papers, highlighting both the timeliness of the topic and the remarkable breadth and richness of ongoing advancements in the field.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

DOE OSTI2021

Recent developments in filtration media and respirator technology in response to COVID-19

Abstract The COVID-19 pandemic triggered a surge in demand for N95 or equivalent respirators that the global supply chain was unable to satisfy. This shortage in critical equipment has inspired research that addresses the immediate problems and has accelerated the development of the next-generation filtration media and respirators. This article provides a brief review of the most recent work with regard to face respirators and filtration media. We discuss filtration efficiency of the widely utilized cloth masks. Next, the sterilization of and reuse of existing N95 respirators to extend the existing stockpile is discussed. To expand near-term supplies, optimization of current manufacturing methods, such as melt-blown processes and electrospinning, has been explored. Future manufacturing methods have been investigated to address long-term supply shortages. Novel materials with antiviral and sterilizable properties with the ability for multiple reuses have been developed and will contribute to the development of the next generation of longer lasting multi-use N95 respirators. Finally, additively manufactured respirators are reviewed, which enable a rapidly deployable source of reusable respirators that can use any filtration fabric. Graphic abstract

36 MATERIALS SCIENCE↗

DOE OSTI2021

WaterTAP 0.3 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2022

WaterTAP 0.4 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2022

WaterTAP 0.5 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2022

WaterTAP 0.6 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2022

WaterTAP 0.7 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2023

WaterTAP 0.8 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗

DOE OSTI2023

WaterTAP 0.10 Release

The Water treatment Technoeconomic Assessment Platform (WaterTAP) is an open-source Python-based software package that supports the simulation and optimization of process-scale water treatment trains. WaterTAP seeks to provide the broader water research community with an integrated modeling capability to evaluate cost, energy, and environmental tradeoffs across water treatment options and identify high impact opportunities for innovation including novel materials, processes, and systems. An updated version of WaterTAP is released quarterly and each includes documentation and release notes.

IDAES↗