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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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At least 235 records · Page 13
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Open-Air Manufacturing of Efficient Large-Area Perovskite Solar Cells to Meet Stability and Cost Targets

This SETO-funded project (DE-EE0009516) developed a fully open-air manufacturing pathway for perovskite solar cells and modules, eliminating vacuum-based processing steps while improving device stability. Open-air ultrasonic spray deposition, solution combustion synthesis, rapid thermal processing, and atmospheric plasma curing were developed and optimized for all functional device layers — perovskite absorber, hole transport layers (HTLs), electron transport layers (ETLs), transparent conducting oxides (TCOs), and rear electrodes — without reliance on vacuum. Sprayed organic ETLs preserved perovskite crystal structure and enabled power conversion efficiencies exceeding 20%, and open-air processed TCOs and rear electrodes achieved optoelectronic performance comparable to sputtered alternatives at substantially lower manufacturing cost. Device stability was assessed through accelerated aging protocols aligned with IEC and ISOS standards, combined with high-throughput optical diagnostics that identified key degradation mechanisms and antagonistic interactions among heat, humidity, and illumination stressors. A comprehensive technoeconomic analysis quantified the cost and throughput advantages of open-air manufacturing over conventional vacuum-based processes, identifying vacuum deposition as the dominant cost driver and demonstrating a clear pathway toward the $0.02/kWh target. The project produced five peer-reviewed journal publications, eleven conference presentations, two patents/applications, and five Ph.D. dissertations.

14 SOLAR ENERGY↗
DOE OSTI2025

Investigating the Effect of Water on the Mechanical Properties of Cellulose from Multiscale Molecular Dynamics Simulations

Classical molecular dynamics (MD) simulations provide insight into the structure and physicochemical properties of materials with atomic resolution. However, the length and time scales accessible to atomistic MD are orders of magnitude smaller than many relevant processes such as the response of a bulk material to experimentally accessible strain rates, which presents challenges when comparing models to experimental measurements. Bottom-up coarse-graining provides a means for systematically mapping atomistic information to lower resolution models to increase the length and time scales achievable by simulation. Cellulose is an abundant carbohydrate biopolymer with applications to many fields of research, such as materials science and renewable energy, due to its desirable mechanical properties and viability for conversion into biofuel. The effect of moisture content on the Young's modulus of cellulose is of special interest due to its native environment often being in the hydrated secondary plant cell wall and the grinding energy requirements for biomass feedstock preprocessing. The current work investigates the effects of water solvent on the Young's modulus of cellulose calculated from coarse-grained MD mechanical stress simulations. The coarse-grained model was parametrized from atomistic MD calculations of cellulose-cellulose potentials of mean force using umbrella sampling techniques under vacuum and solvated conditions. The Young's moduli of the coarse-grained cellulose assemblies parametrized from cellulose in vacuum or solvated in water were computed via mechanical stress simulations to highlight the importance of capturing solvent interactions for modeling the mechanical behavior of cellulose.

BASIC BIOLOGICAL SCIENCES,RADIATION PROTECTION AND↗
DOE OSTI2025

Versatile system for ion energy measurements generated by pulsed laser ionization: Insights into electron-ion dynamics

Ion energy distributions generated by pulsed laser interactions with materials are essential for applications ranging from materials science to oncology. Ion energy characterization is particularly important for an emerging mass spectrometry technique called virtual-slit cycloidal mass spectrometry (VS-CMS). The ion energy distribution influences the design and performance of VS-CMS instruments, as well as the efficacy of laser-driven ionization methods in various fields. Several established techniques, including the retarding potential method, time-of-flight (TOF) analysis, and electrostatic energy analyzers, have been employed to measure ion energy distributions. The wide range of ion energies reported highlights the strong dependence of ion energy on laser parameters, target materials, and experimental conditions, as well as the necessity of making independent measurements of the ion energy distribution for specific laser systems and materials. This paper presents the design and characterization of a simple TOF-based apparatus for measuring ion energy distributions from pulsed laser ionization without external fields. This approach minimizes perturbation of electron-ion dynamics and enables simultaneous energy measurements at multiple spatial positions. Here, the apparatus was tested using a nanosecond pulsed Nd:YAG laser operating at 1064 nm, 532 nm, and 266 nm on solid copper sheets at various laser fluences. Simultaneous measurements at different distances provide new insights into ion-electron interactions post-ionization and demonstrate the influence of laser wavelength and fluence on ion energy distributions.

Ion energy↗
DOE OSTI2020

Over 11% Efficient Eco-Friendly Kesterite Solar Cell: Effects of S-Enriched Surface of Cu2ZnSn(S,Se)4 Absorber and Band Gap Controlled (Zn,Sn)O Buffer

For high efficiency kesterite Cu2ZnSn(S,Se)4 (CZTSSe) solar cell, CdS thin film was usually used as a buffer layer. However, due to the toxicity of Cd and pollution problems involved from the solution-based chemical bath deposition, eco-friendly high efficiency CZTSSe solar cell with Cd-free buffer is necessary. As an Cd-free buffer layer, we investigated (Zn,Sn)O (ZTO) film deposited by sputtering method. In order to achieve high power conversion efficiency, we controlled energy band gaps of CZTSSe absorber as well as ZTO buffer, which was required to optimize conduction band offset (CBO) between the absorber and the buffer and to increase open circuit voltage (Voc) and fill factor (FF). The CBO was optimized by controlling the band gap of ZTO. By varying the Sn/(Zn + Sn) ratio and its deposition temperature, band gap of ZTO was successfully adjusted. Experimental and computational calculation results showed that solar cell performance was strongly affected by the CBO between absorber and buffer. Besides CBO matching, larger band gap of ZTO improved short circuit current density (Jsc) with enhanced external quantum efficiency value in blue photon spectrum range. As an additional way to improve power conversion efficiency of solar cell, band graded CZTSSe absorber was developed by using spray-based two-step process. The sprayed CZTSSe film was engineered to have S-enriched surface, which makes surface band gap widened and surface passivated, and resultantly increases Voc, Jsc and fill factor (FF). By controlling band gaps of both CZTSSe absorber and ZTO buffer, we obtained 11.22% environment-friendly CZTSSe solar cell without MgF2 anti-reflection coating.

(Zn↗
DOE OSTI2023

Fusion Materials Research at Oak Ridge National Laboratory in FY22

The materials science challenge of providing a suite of suitable materials to satisfy the technology to achieve fusion energy is addressed in this ORNL program. The inability of currently available materials and components to withstand the harsh fusion nuclear environment requires development of new materials, and an understanding of their response to the fusion environment. The overarching goal of the ORNL fusion materials program is to provide the applied materials science support and materials understanding to underpin the ongoing DOE Office of Science - Fusion Energy Sciences program, in parallel with developing the materials for fusion power systems. In this effort the program continues to be integrated both with the larger U.S. and international fusion materials communities and with the U.S. and international fusion design and technology communities.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

Metallene-related materials for electrocatalysis and energy conversion

As a member of graphene analogs, metallenes are a class of two-dimensional materials with atomic thickness and well-controlled surface atomic arrangement made of metals or alloys. When utilized as catalysts, metallenes exhibit distinctive physicochemical properties endowed from the under-coordinated metal atoms on the surface, making them highly competitive candidates for energy-related electrocatalysis and energy conversion systems. Significantly, their catalytic activity can be precisely tuned through the chemical modification of their surface and subsurface atoms for efficient catalyst engineering. Here, this minireview summarizes the recent progress in the synthesis and characterization of metallenes, together with their use as electrocatalysts toward reactions for energy conversion. In the Synthesis section, we pay particular attention to the strategies designed to tune their exposed facets, composition, and surface strain, as well as the porosity/cavity, defects, and crystallinity on the surface. We then discuss the electrocatalytic properties of metallenes in terms of oxygen reduction, hydrogen evolution, alcohol and acid oxidation, carbon dioxide reduction, and nitrogen reduction reaction, with a small extension regarding photocatalysis. At the end, we offer perspectives on the challenges and opportunities with respect to the synthesis, characterization, modeling, and application of metallenes.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Coupling solidification kinetics with phase-behavior computations in hydrodynamic simulations of high-pressure, dynamic-compression processes

In this study, we report a numerical scheme to integrate models for the kinetics of solidification processes together with phase-behavior computations in the context of continuum-scale hydrodynamic simulations. The objective of the phase-behavior computations is to determine the pressure and temperature, given the following three sets of inputs: (1) an appropriate equation of state to describe our system, (2) the phase fraction(s) produced by the kinetic models, (3) and the volume and internal energy obtained by solving the conservation equations that govern the hydrodynamic behavior. The kinetics are assumed to be governed by the Kolmogorov–Johnson–Mehl–Avrami equation, and the nucleation and growth rates that enter into that equation are functions of the pressure and temperature produced by the phase-behavior computations. Our formulation allows for the fluid and solid phases to be at different temperatures (thermal nonequilibrium) and pressures (arising from surface-tension-induced Laplace contributions). The formulation is presented in a fairly general setting that is independent of any particular material, although we demonstrate it in some examples related to high-energy-density science applications where materials are rapidly compressed to pressures exceeding several gigapascals in less than a microsecond. We conclude with a critical evaluation of our approach and provide suggestions for future work to improve the predictive capabilities and generality of the models.

42 ENGINEERING↗
DOE OSTI2022

Toward high efficiency at high temperatures: Recent progress and prospects on InGaN-Based solar cells

III-nitride InGaN material is an ideal candidate for the fabrication of high performance photovoltaic (PV) solar cells, especially for high-temperature applications. Over the past decade, significant efforts have been made to improve the PV performance of InGaN-based solar cells. In this paper, we perform a comprehensive review of the recent developments in InGaN-based solar cells. The topics of discussion include theoretical modeling, material epitaxy, device engineering, and high-temperature measurement. Particularly, we highlight subjects such as substrate technology, and properties that are unique to InGaN materials such as polarization control and their positive thermal coefficient. To date, outstanding high-temperature InGaN-based solar cells with quantum efficiency approaching 80% at 450 °C have been demonstrated. In conclusion, future innovations in epitaxy science, device engineering, and integration methods are required to further advance the efficiency and expand the applications of InGaN-based solar cells.

14 SOLAR ENERGY↗
DOE OSTI2022

Hybrid Organic Inorganic Perovskites: Physical Properties and Applications (in 4 Volumes)

This four-volume handbook gives a state-of-the-art overview of hybrid organic inorganic perovskites, both two dimensional (2D) and three dimensional (3D), from synthesis and characterization and simulation to optoelectronic devices (such as solar cells and light emitting diodes), spintronics devices and catalysis application. The editors, coming from academia and national laboratory, are known for their didactic skills as well as their technical expertise. Coordinating the efforts of 30 expert authors in 21 chapters, they construct the story of hybrid perovskite structural and optical properties, electronic and spintronic response, laser action, and catalysis from varied viewpoints: materials science, chemical engineering, and energy engineering. The four volumes are arranged according to the focus material properties. Volume 1 is focused on the material physical properties including structure, deposition characteristic and the structure of the electronic bands and excitons of these compounds. Volume 2 covers the hybrid perovskite optical properties including the ultrafast optical response, photoluminescence and laser action. Volume 3 contains the spin response of these compounds including application such as spin valves, photogalvanic effect, and magnetic response of light emitting diodes and solar cell devices. Finally, and highly relevant to tomorrow's energy challenges, volume 4 is focused on the physics and device properties of the most relevant applications of the hybrid perovskites, namely photovoltaic solar cells. The text contains many high-quality colorful illustrations and examples, as well as thousands of up-to-date references to peer-reviewed articles, reports and websites for further reading. This comprehensive and well-written handbook is a must-have reference for universities, research groups and companies working with the hybrid organic inorganic perovskites.

applications↗
DOE OSTI2023

Densification and microstructure features of lithium hydride fabrication

The manufacturing of lithium hydride (LiH) utilizing uniaxial pressing, which offers fabrication with tailorable properties via microstructure control, can lead to the expansion in application of LiH while bypassing the challenges presented by historical casting manufacturing techniques. Through control of consolidation conditions such as pressure, temperature, dwell time and powder load, the presented work highlights the densification of LiH, with an emphasis on quantifying oxygen content, for applications requiring a specific density range necessary for optimized material performance. Karl Fischer Titration and X-ray Diffraction proved useful in determining oxygen and phase content while Computed Tomography and Scanning Electron Microscopy provided structural analysis. The temperature dependent densification of LiH fit with an Arrhenius term resulted in an activation energy of 21.2 kJ/mol. Images of fractured surfaces of LiH pressed at 500 °C revealed drastic grain coarsening, aided by the presence of oxygen impurities.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Prioritizing Nuclear Materials for SAM-3 Neutron Irradiation Campaign: Structural and Cladding Materials Candidates

This report outlines a framework for selecting structural and cladding materials for the Nuclear Science User Facilities (NSUF) SAM-3 neutron irradiation campaign to support the advancement of nuclear energy technologies. The document begins with an introduction that provides background context, highlights the motivations for launching a new irradiation campaign, and defines the overall objectives. The core of the report describes the design considerations for the irradiation campaign, including capsule configurations, irradiation temperature ranges, and target dose levels (defined by displacements per atom, or dpa). The material recommendation was guided by the Specimen Identification and Prioritization (SIP) Working Group, a multidisciplinary team of experts representing national laboratories, academia, industry, federal government and agency. This group played a central role in identifying candidate materials, evaluating technical justifications, and ensuring alignment with boarder programmatic goals. A detailed set of criteria for material prioritization is then presented, taking into account reactor relevance, performance gaps, advanced manufacturing methods, and emerging material classes. Based on the input of SIP working group, specific materials were selected and justified for inclusion in the irradiation campaign by the NSUF leadership and its U.S. Department of Energy (DOE)-Office of Nuclear Energy (NE) management. The final section provides recommended capsule designs, summarizing critical parameters such as material type, fabrication method, sample geometry, irradiation conditions, and specimen quantities. This report serves as a foundation for executing a focused and high-impact neutron irradiation campaign aimed at addressing key materials challenges for both existing and advanced nuclear reactors.

36 - MATERIALS SCIENCE↗
DOE OSTI2021

SiPA | Simple Partnership Agreement for accelerating early-stage collaborations between startups and large corporations

The technologies required to advance society will come from research from a broad range of scientific disciplines including materials science, chemistry, physics, and biology where the innovation relies on a scientific breakthrough rather than a software or business model innovation. This science-based technology focus can be referred to as “hardtech,” although there is much crossover with the concept of “cleantech.” These new technology developments will have vast reach across most industrial sectors - energy, materials, manufacturing, electronics, life sciences, etc. - with great economic consequences. The majority of these scientific breakthroughs will be produced and developed by those companies best suited for high-risk, early-stage development work: startups.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

Corrosion of novel reactive silver ink and commercial silver-based metallizations in diluted acetic acid

Silver-based metallizations in photovoltaic modules are susceptible to corrosion by acetic acid generated in ethylene vinyl acetate encapsulated modules, resulting in power losses over time. Here, three silver-based metallizations are exposed to diluted acetic acid, in concentrations representative of that found in field-exposed modules. Compositional, morphological, and structural changes of the metallizations are studied over 3000 h of exposure to diluted acetic acid using Raman spectroscopy mapping, X-ray diffraction, and scanning electron microscopy. The three metallizations studied are: 1) a commercial high-temperature fire-through Ag paste, commonly used for Si diffused junction solar cells; 2) a commercial low-temperature paste normally used for silicon heterojunction cells; and 3) a novel low-temperature reactive silver ink shown to be suitable for photovoltaic applications. We find distinct corrosion rates for the high-temperature silver paste and reactive silver ink in the presence of diluted acetic acid. However, the low-temperature silver paste appears to be more corrosion resistant, likely due to a polymer layer that protects the silver particles.

36 MATERIALS SCIENCE↗
DOE OSTI2024

From Chaos to Clarity: Autonomous Materials Discovery for Extreme Environments

The pursuit of advanced functional materials for energy applications demands an understanding of their behavior under the most challenging conditions. Extreme environments, characterized by intense radiation, high temperatures, and corrosive chemistries, push materials to their limits, often revealing unexpected behaviors and degradation pathways. Traditional materials research approaches, relying on trial-and-error experimentation, are often slow and resource-intensive, ill-suited to the complexities of extreme environments. This talk will explore the transformative potential of autonomous materials science in revolutionizing our understanding of materials synthesis and degradation in extreme environments. By integrating advanced microscopy techniques, artificial intelligence, and robotic experimentation, we can accelerate the discovery and design of resilient materials for a sustainable future. The presentation will highlight recent breakthroughs in autonomous microscopy, computer vision, and machine learning, showcasing their ability to unravel complex material transformations at the atomic scale. The talk will also delve into the challenges and opportunities associated with deploying autonomous systems to probe extreme environments, emphasizing the importance of robust algorithms, real-time data analysis, and adaptive experimentation. Our ultimate goal is to empower scientists with unprecedented capabilities to explore, understand, and engineer materials that can withstand the harshest conditions, paving the way for innovations in energy, aerospace, and beyond.

artificial intelligence↗
DOE OSTI2026

A multimodal large language model for materials science

Understanding and predicting the properties of inorganic materials is crucial for accelerating advancements in materials science and driving applications in energy, electronics and beyond. Integrating material structure data with language-based information through multimodal large language models (LLMs) offers great potential to support these efforts by enhancing human–artificial intelligence interaction. However, a key challenge lies in integrating atomic structures at full resolution into LLMs. In this work, we introduce MatterChat, a versatile structure-aware multimodal LLM that unifies material structural data and textual inputs into a single cohesive model. MatterChat uses a bridging module to effectively align a pretrained universal machine learning interatomic potential with a pretrained LLM, reducing training costs and enhancing flexibility. Our results demonstrate that MatterChat greatly improves performance in material property prediction and human–artificial intelligence interaction, surpassing general-purpose LLMs such as GPT-4. We also demonstrate its usefulness in applications such as more advanced scientific reasoning and step-by-step material synthesis.

Tang, Yingheng [Lawrence Berkeley National Laborat↗