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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Computational thermomechanics for crystalline rock. Part II: Chemo-damage-plasticity and healing in strongly anisotropic polycrystals

We present a thermal–mechanical–chemical-phase field model that captures the multi-physical coupling effects of precipitation creeping, crystal plasticity, anisotropic fracture, and crack healing in polycrystalline rock at various temperature and strain-rate regimes. This model is solved via a fast Fourier transfer solver with an operator-split algorithm to update displacement, temperature and phase field, and chemical concentration incrementally. In nuclear waste disposal in salt formation, brine inside the crystal salt may migrate along the grain boundary and cracks due to the gradient of interfacial energy and pressure. This migration has a significant implication on the permeability evolution, creep deformation, and crack healing within rock salt but is difficult to incorporate implicitly via effective medium theories compared with computational homogenization. As such, we introduce a thermodynamic framework and a corresponding computational implementation that explicitly captures the brine diffusion along the grain boundary and crack at the grain scale. Meanwhile, the anisotropic fracture and healing are captured via a high-order phase field that represents the regularized crack region in which a newly derived non-monotonic driving force is used to capture the fracture and healing due to the solution–precipitation. Numerical examples are presented to demonstrate the capacity of the thermodynamic framework to capture the multiphysics material behaviors of rock salt.

42 ENGINEERING↗
DOE OSTI2023

Modeling Dynamic Evolution of Oxygen Vacancies in Solid Oxide Materials

SOEC is a promising H 2 generation technology for mitigating climate change. Novel material design and optimization strategies, such as oxygen vacancy chemistries, can enhance SOEC efficiency. In this study, Monte Carlo-ReaxFF and eReaxFF simulations were used to study oxygen vacancies (O v ) and electron migration in BZY20 solid oxide material. Our results shows that O v migrate towards the surface, increasing surface O v concentration by 10%. Yttrium restricts electron mobility and functions as an electron trapping site, while Zr accelerates electron mobility and migration. These insights could improve solid-state electrolytes’ electrochemical performance in renewable energy applications.

13 HYDRO ENERGY↗
DOE OSTI2025

Reduction of Exciton Diffusion Length with Genetically Tuned Non-Photochemical Quenching in Plant Thylakoid Membranes

Non-photochemical quenching (NPQ) protects plants from excess light by dissipating excitation energy as heat. Limited exciton migration is a key feature of NPQ, reducing the energy flux to reaction centers; however, quantitative evidence for this mechanism in native thylakoid membranes has been lacking. Here, we investigate the correlation between NPQ activity and exciton diffusion length (LD) using Nicotiana benthamiana mutants with distinct NPQ capacities. NPQ under both light- and dark-acclimated conditions was quantified for each genotype via fluorescence lifetime snapshots, and exciton mobility was probed using transient absorption spectroscopy with exciton-exciton annihilation analysis. By comparing the relationship between chlorophyll fluorescence lifetime and LD across mutants, we observed that NPQ activation quantitatively limits the spatial range of exciton migration, thereby reducing the access to reaction centers. Our findings provide direct experimental evidence that NPQ modulates the dynamics of energy transport, advancing our understanding of photoprotective regulation in photosynthetic systems.

Diffusion↗
DOE OSTI2023

Stabilizing a Li–Mn–O Cathode by Blocking Lattice O Migration through a Nanoscale Phase Complex

Among all intercalation cathodes for Li-ion batteries, Li–Mn–O layered oxides offer the highest initial energy density at the lowest cost, due to the joint contribution from cationic and anionic redox chemistry. However, the poor cycling capability, resulting from the continuous lattice O loss at high potentials (>4.5 V), hinders practical applications. Herein, we employed phase complex engineering to obtain a new Li–Mn–O nanohybrid cathode featuring the uniform and coherent integration of layered nanodomains and spinel nanodomains. The combination of DFT calculations, synchrotron-based transmission X-ray microscopy, in situ differential electrochemical mass spectrometry, in situ synchrotron XRD, and electrochemical tests demonstrated that the O migration path in layered nanodomains was blocked by the neighboring spinel nanodomains with a higher oxygen vacancy migration energy, thus effectively suppressing the irreversible lattice O loss at high potentials and enhancing the cycling stability in both capacity and average voltage. Finally, the strategy is experimentally demonstrated to be effective and it leads to a new path for developing stable high-energy-density cathode materials.

25 ENERGY STORAGE↗
NASA NTRS2008

Modeling Bird Migration in Changing Habitats: Space-based Ornithology using Satellites and GIS

Understanding bird migration and avian biodiversity is one of the most compelling and challenging problems of modern biology with major implications for human health and conservation biology. Migration and conservation efforts cross national boundaries and are subject to numerous international agreements and treaties presenting challenges in both geographic space and time. Space based technology, coupled with geographic information systems, yields new opportunities to shed light on the distribution and movement of organisms on the planet and their sensitivity to human disturbances and environmental changes. At NASA, we are creating ecological forecasting tools for science and application users to address the consequences of loss of wetlands, flooding, drought or other natural disasters such as hurricanes on avian biodiversity and bird migration. In our work, we use individual organism biophysical models and drive these models with satellite observations and numerical weather predictions of the spatio-temporal gradients in climate and habitat. Geographic information system technology comprises one component of our overall simulation framework, especially for characterizing the changing habitats and conditions encountered by en-route migratory birds. Simulation provides a tool for studying bird migration across multiple scales and can be linked to mechanistic processes describing the time and energy budget states of migrating birds. Such models yield an understanding of how a migratory flyway and its component habitats function as a whole and link stop-over ecology with biological conservation and management. We present examples of our simulation of shorebirds, principally, pectoral sandpipers, along the central flyways of the United States and Canada from the Gulf of Mexico to Alaska.

Smith, James A.↗
NASA NTRS2008

Space-Based Ornithology - Studying Bird Migration and Environmental Change in North America

Natural fluctuations in the availability of critical stopover sites coupled with anthropogenic destruction of wetlands, land-use change, and anticipated losses due to climate change present migratory birds with a formidable challenge. Space based technology in concert with bird migration modeling and geographical information analysis yields new opportunities to shed light on the distribution and movement of organisms on the planet and their sensitivity to human disturbances and environmental changes. At the NASA Goddard Space Flight Center, we are creating ecological forecasting tools for science and application users to address the consequences of loss of wetlands, flooding, drought or other natural disasters such as hurricanes on avian biodiversity and bird migration. We use an individual-based bird biophysical migration model, driven by remotely sensed land surface data, climate and hydrologic data, and biological field observations to study migratory bird responses to environmental change in North America. Simulation allows us to study bird migration across multiple scales and can be linked to mechanistic processes describing the time and energy budget states of migrating birds. We illustrate our approach by simulating the spring migration of pectoral sandpipers from the Gulf of Mexico to Alaska. Mean stopover length and trajectory patterns are consistent with field observations.

Smith, James A.↗
DOE OSTI2025

The structure and migration of twin boundaries in tetragonal β -Sn: An application of machine learning based interatomic potentials

Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning have been conducted for other types of low symmetry materials, in large part due to a lack of reliable interatomic potentials. In this work, we examine twin boundary structure and migration in a tetragonal material, β-Sn, comparing high resolution Transmission Electron Microscopy (TEM) images of deformation twins in β-Sn to the results of direct atomistic simulations using multiple interatomic potentials. ML-based potentials developed in this work are found to give results consistent with our experimental data, revealing faceted twin boundary structures formed by the nucleation and motion of twinning disconnections. We use bicrystallographic methods in combination with atomistic simulations to analyze the structure, energy and shear coupled migration of observed twin facets in β-Sn. In analogy to Prismatic-Basal (PB/BP) interfaces in HCP metals, we discover low energy asymmetric Prismatic-A-plane (PA/AP) interfaces important to twin growth in β-Sn. Finally, a Moment Tensor Potential (MTP) and Rapid Artificial Neural Network (RANN) interatomic potential suitable for studying twinning and phase transformations in Sn are made publicly available as part of this work.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Arylammonium-Assisted Reduction of the Open-Circuit Voltage Deficit in Wide-Bandgap Perovskite Solar Cells: The Role of Suppressed Ion Migration

Surface treatment using large alkyl/aryl ammonium cations has demonstrated reduced open-circuit voltage (V OC ) deficits in perovskite solar cells (PSCs), but the origin of the improvements has been vaguely attributed to defect passivation. Here, we combine the microscopic probing of the local electrical properties, thermal admittance spectroscopic analysis, and first principles calculations to elucidate the critical role of arylammonium interface layers on suppressing the ion migration in wide-bandgap (WBG) PSCs. Our results reveal that arylammonium surface treatment using phenethylammonium iodide increases the activation energy barrier for ion migration on the surface, which suppresses the accumulation of charge defects at surface and grain boundaries (GBs), leading to reduced dark saturation current density in WBG PSCs. Furthermore, with device optimization, our champion 1.73-eV PSC delivers a power conversion efficiency of 19.07% with a V OC of 1.25 V, achieving a V OC -deficit of 0.48 V.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Hydride Migration within RhH 2 Ag 19 Superatom: A Combined Neutron Diffraction and DFT Analysis

Abstract An investigation combining neutron diffraction and DFT allows determining the most likely hydride migration pathway within the icosahedral metal framework of [RhH 2 Ag 19 {S 2 P(O n Pr) 2 } 12 ] (RhH 2 Ag 19 ). Starting from the experimentally derived solid‐state structures, a computational analysis is able to reveal an energetically favorable migration pathway with a maximum energy barrier of 4.2 kcal mol −1 . The two hydrides migrate simultaneously within the Rh@Ag 12 icosahedral core, traversing several positional isomers. This study expands the understanding of hydride dynamics in nanoclusters and provides critical insights into the structural flexibility of the superatom framework. These findings have significant implications for hydrogen storage, catalysis, and the design of advanced hydride‐containing materials.

Chemistry↗
DOE OSTI2021

Intrinsic Li Distribution in Layered Transition-Metal Oxides Using Low-Dose Scanning Transmission Electron Microscopy and Spectroscopy

Understanding Li distribution in layered lithium transition-metal oxide (LiTMO) cathodes in Li-ion batteries has been a major challenge at the atomic scale and nanoscale. Li is extremely difficult to study by transmission electron microscopy (TEM) because the high-energy electrons impart significant energy and cause massive migration. Here, we directly map the intrinsic spatial distribution and bonding of Li in LiNiO 2 -layered cathode materials using low-dose and low-loss electron energy loss spectroscopy (EELS). EELS spectra of the Li–K edge are measured simultaneously with O–K and Ni–L, M 3,2 edges from layered, cation-mixed, and rock-salt phases and directly matched with atomic-resolution scanning TEM images to correlate the changes in peak intensities and positions to the stoichiometry changes with continual loss of Li and O. Changes in the Li content in the LiNiO 2 particles as a function of electron beam dose are studied by sequential Li spectroscopic mapping. We show that the “intrinsic” Li distribution can be observed using a total dose of less than ~1.5 × 10 8 e – nm –2 at an accelerating voltage of 80 kV. The method of nanoscale mapping of Li distribution introduced in this study is applicable to high-Ni LiTMO cathode materials (>89% of Ni) as well as LiNiO 2 . Further study on the extra peaks of the Li–K edge reveals that the peak at ~59 eV is from the Li ions intercalated in between NiO 2 layers barely interacting with each other with less Li K shell electrons pulled to the L shell electrons in NiO 2 . Furthermore, the results shown here provide improved low-loss TEM characterization approaches that can be used to understand the intrinsic fundamental behaviors in Li-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2020

Facilitating hydrogen atom migration via a dense phase on palladium islands to a surrounding silver surface

Significance The energy efficiency of catalytic processes hinges on achieving high selectivity and activity; bimetallic catalysts have potential to increase both by exploiting different chemical properties of the components. Transport of intermediates between the two metals, for example, transport of hydrogen atoms for selective hydrogenation, is required to capitalize on this bifunctionality. A mechanism for the migration of hydrogen atoms to silver from palladium is demonstrated here. Dihydrogen first dissociates on palladium, then forms a dense hydrogen phase on the palladium island. The dense phase includes weakly bound hydrogen atoms that are nearly isoenergetic with hydrogen on silver, rendering migration nearly energy neutral. The efficiency for hydrogen migration across the palladium−silver is maximized for small ensembles of palladium atoms.

O’Connor, Christopher R.↗
DOE OSTI2021

First-principles calculations for understanding microstructures and mechanical properties of co-sputtered Al alloys

Recent experimental studies show that co-sputtering solutes with Al, together, can refine columnar grain size around few tens of nanometers and promote the formation and enhance the stability of planar defects such as stacking faults (SFs) and grain boundaries (GBs) in Al alloys. These crystal defects and fine columnar grains result in high strength, enhanced strain hardening and thermal stability of Al alloys. Using first-principles density-functional theory (DFT) calculations, we studied the role of eleven solutes in tailoring kinetics and energetics of adatoms and clusters on Al {111} surface, stable and unstable stacking fault energies, and kinetic energy barriers for the migration of defects. The calculations show that most solutes can effectively refine columnar grain size by decreasing the diffusivity of adatoms and surface clusters. These solutes do not necessarily decrease the stacking fault energy of Al alloys, but reduce the formation energy of faulted surface clusters and increase the energy barriers for the recovery of faulted surface clusters. Correspondingly, the formation of SFs is kinetically promoted during sputtering. Furthermore, solutes are segregated into the core of Shockley partial dislocations and play a pinning effect on SFs, SF arrays and twin boundaries, enhancing the thermal stability of these crystal defects. These findings provide insights into the design of high-strength Al alloys for high-temperature applications.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Entropy Stabilization Effects and Ion Migration in 3D “Hollow” Halide Perovskites

A recently discovered new family of 3D halide perovskites with the general formula (A) 1–x (en) x (Pb) 1–0.7x (X) 3–0.4x (A = MA, FA; X = Br, I; MA = methylammonium, FA = formamidinium, en = ethylenediammonium) is referred to as “hollow” perovskites owing to extensive Pb and X vacancies created on incorporation of en cations in the 3D network. The “hollow” motif allows fine tuning of optical, electronic, and transport properties and bestowing good environmental stability proportional to en loading. To shed light on the origin of the apparent stability of these materials, we performed detailed thermochemical studies, using room temperature solution calorimetry combined with density functional theory simulations on three different families of “hollow” perovskites namely en/FAPbI 3 , en/MAPbI 3 , and en/FAPbBr 3 . We found that the bromide perovskites are more energetically stable compared to iodide perovskites in the FA-based hollow compounds, as shown by the measured enthalpies of formation and the calculated formation energies. The least stable FAPbI 3 gains stability on incorporation of the en cation, whereas FAPbBr 3 becomes less stable with en loading. This behavior is attributed to the difference in the 3D cage size in the bromide and iodide perovskites. Configurational entropy, which arises from randomly distributed cation and anion vacancies, plays a significant role in stabilizing these “hollow” perovskite structures despite small differences in their formation enthalpies. With the increased vacancy defect population, we have also examined halide ion migration in the FA-based “hollow” perovskites and found that the migration energy barriers become smaller with the increasing en content.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Inhibiting collective cation migration in Li-rich cathode materials as a strategy to mitigate voltage hysteresis

Lithium-rich cathodes are promising energy storage materials due to their high energy densities. However, voltage hysteresis, which is generally associated with transition metal migration, limits their energy efficiency and implementation in practical devices. Here we reveal that voltage hysteresis is related to the collective migration of metal ions, and that isolating the migration events from each other by creating partial disorder can create high-capacity reversible cathode materials, even when migrating transition metal ions are present. In this study, we demonstrate this on a layered Li-rich chromium manganese oxide that in its fully ordered state displays a substantial voltage hysteresis (>2.5 V) associated with collective transition metal migration into Li layers, but can be made to achieve high capacity (>360 mAh g –1 ) and energy density (>1,100 Wh kg –1 ) when the collective migration is perturbed by partial disorder. This study demonstrates that partially cation-disordered cathode materials can accommodate a high level of transition metal migration, which broadens our options for redox couples to those of mobile cations.

36 MATERIALS SCIENCE↗
DOE OSTI2023

The Zonal Patterns in Late Quaternary Tropical South American Precipitation

Speleothem oxygen isotope records (δ 18 O) of tropical South American rainfall in the late Quaternary show a zonal “South American Precipitation Dipole” (SAPD). The dipole is characterized by opposing east-west precipitation anomalies compared to the present—wetter in the east and drier in the west at the mid-Holocene (~7 ka), and drier in the east and wetter in the west at the Last Glacial Maximum (~21 ka). However, the SAPD remains enigmatic because it is expressed differently in western versus eastern δ18O records and isotope-enabled climate model simulations usually misrepresent the magnitude and/or spatial pattern of δ 18 O change. Here, we address the SAPD enigma in two parts. First, we re-interpret the δ 18 O data to account for upwind rainout effects that are known to be pervasive in tropical South America, but are not always considered in Quaternary paleoclimate studies. Our revised interpretation reconciles the δ 18 O data with cave infiltration and other proxy records, and indicates that the centroid of tropical South American rainfall has migrated zonally over time. Second, using an energy balance model of tropical atmospheric circulation, we hypothesize that zonal migration of the precipitation centroid can be explained by regional energy budget shifts, such as changing Saharan albedo associated with the African Humid Period, that have not been modeled in previous SAPD studies. This hypothesis of a migrating precipitation centroid presents a new framework for interpreting δ18O records from tropical South America and may help explain the zonal rainfall anomalies that predate the late Quaternary.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Small uranium and oxygen interstitial clusters in UO 2 : An empirical potential study

The aggregation of defect clusters in UO 2 under irradiations creates dislocation loops and cavities, which in turn contribute to swelling of the fuels, leading to detrimental pellet-clad mechanical interactions. The kinetics of the defect clusters, however, have received less attention and are not well understood. As such, using two interatomic potentials, the Morelon potential and a many-body model by Cooper, Rushton, and Grimes (CRG), the energetics and kinetics of small uranium interstitial clusters, with and without bound oxygen interstitials, are investigated with molecular dynamics and accelerated molecular dynamics simulations. For the single bound anti-Schottky interstitial cluster (U i 2O i ), both potentials find the interstitialcy migration mechanism to be a low barrier migration mechanism. However, for the CRG potential, an oxygen Frenkel pair assisted interstitial cluster migration mechanism with a lower migration barrier is identified during accelerated molecular dynamics simulations. For the Morelon potential, the interstitial clusters have geometrically compact structures, and small interstitial clusters (two and three anti-Schottky clusters) are more mobile than the single bound anti-Schottky interstitial cluster; for the CRG potential, the interstitial clusters have geometrically non-compact structures, yielding a more complex energy landscape. The rapid migration of interstitials and interstitial clusters are important for the irradiation response of UO 2 and correlates well with the very low barriers reported in a few historic experimental studies.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2025

Local Cation-Ordered Superlattice Stabilizing Ni-Rich Single-Crystalline Cathodes

Ni-rich single-crystalline cathodes are pivotal for advancing lithium-ion battery technology due to their high energy density and mechanical stability. However, Ni-rich single-crystalline particles face intrinsic structural heterogeneity due to excessively high sintering temperature required to shape micron-sized morphologies─typically over 150 °C above the polycrystalline optimum, leading to rapid electrochemical decay and unsatisfied rate performance that hinder their practical application. Here, in this work, we propose a lithium-deficient presintering strategy to synthesize cation-ordered single-crystalline LiNi 0.83 Co 0.12 Mn 0.05 O 2 (S-NCM83), effectively minimizing lattice chemical heterogeneity and defect formation. The resulting cation-ordered percolation network enhances the structural stability of the bulk, reduces the energy barrier for Li + migration, and stabilizes Li + diffusion pathways. Consequently, S-NCM83 demonstrates significantly improved cycling stability across various operating temperatures and achieves exceptional rate performance, delivering 206 mAh g –1 at 0.1 C and 170 mAh g –1 at 5 C, without requiring surface coatings or doping. This work introduces a universal strategy to address the long-standing structural instability issues in single-crystalline cathodes, paving the way for simplified and scalable approaches to long-life and high-energy lithium-ion batteries.

36 MATERIALS SCIENCE↗