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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LuN by Materials Project

LuN is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing LuN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Lu–N bond lengths are 2.38 Å. N3- is bonded to six equivalent Lu3+ atoms to form a mixture of edge and corner-sharing NLu6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Experimental equation of state of 11 lanthanide nitrides (NdN to LuN) and pressure induced phase transitions in NdN, SmN, EuN, and GdN

Through an extensive data analysis of powder X-ray diffraction data obtained at pressures up to at least 78 GPa, we report the experimental equations of state for all lanthanide nitrides between NdN and LuN, excluding the radioactive Pm. By fitting the obtained unit cell volumes as a function of pressure with the third order Birch–Murnaghan equation of state, we find that the bulk modulus increases with an increasing lanthanide number from K 0 = 146(12) GPa for NdN to 182(7) GPa in EuN. Hereafter, the bulk modulus reaches a plateau for the rest of the series except for TmN which has a lower bulk modulus. We find that the first derivative of the bulk modulus is around 4 for all compounds except TbN, which displays a significantly different compression behavior. In addition, we find a B1 to B10 pressure-induced phase transition in NdN, SmN, EuN, and GdN at increasingly higher pressures. In fact, we observe that the onset pressure of the phase transition increases linearly with Ln atomic number. From TbN and onwards, we do not observe any sign of a B1 to B10 transition indicating that the transition pressure exceeds the studied pressure range. Therefore, we believe that, for the heavier lanthanides, the linear relationship between the onset pressure and the lanthanide number does not hold and even higher pressures are needed to observe the transition. This coherent study of the series of lanthanide nitrides offers a unique opportunity for benchmark studies of computational methods applied to compounds with 4f electrons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Thermodynamic properties and enhancement of diamagnetism in nitrogen doped lutetium hydride synthesized at high pressure

Nitrogen doped lutetium hydride has drawn global attention in the pursuit of room-temperature superconductivity near ambient pressure and temperature. However, variable synthesis techniques and uncertainty surrounding nitrogen concentration have contributed to extensive debate within the scientific community about this material and its properties. We used a solid-state approach to synthesize nitrogen doped lutetium hydride at high pressure and temperature (HPT) and analyzed the residual starting materials to determine its nitrogen content. High temperature oxide melt solution calorimetry determined the formation enthalpy of LuH 1.96 N 0.02 (LHN) from LuH 2 and LuN to be −28.4 ± 11.4 kJ/mol. Magnetic measurements indicated diamagnetism which increased with nitrogen content. Ambient pressure conductivity measurements observed metallic behavior from 5 to 350 K, and the constant and parabolic magnetoresistance changed with increasing temperature. High pressure conductivity measurements revealed that LHN does not exhibit superconductivity up to 26.6 GPa. We compressed LHN in a diamond anvil cell to 13.7 GPa and measured the Raman signal at each step, with no evidence of any phase transition. Despite the absence of superconductivity, a color change from blue to purple to red was observed with increasing pressure. Thus, our findings confirm the thermodynamic stability of LHN, do not support superconductivity, and provide insights into the origins of its diamagnetism.

Science & Technology - Other Topics↗
DOE OSTI2022

Ferromagnetism with in-plane magnetization, Dirac spin-gapless semiconducting properties, and tunable topological states in two-dimensional rare-earth metal dinitrides

Since the successful synthesis of bulk single crystals MoN 2 and ReN 2 , which have a layered structure, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth metal (Rem) elements, and propose seven stable Rem dinitride monolayers with a 1T structure, namely, 1T-RemN 2 . We use first-principles calculations, and find that these monolayers have a ferromagnetic ground state with in-plane magnetization. Without spin-orbit coupling (SOC), the band structures are spin-polarized with Dirac points at the Fermi level. Remarkably, the 1T-LuN 2 monolayer exhibits an isotropic magnetocrystalline anisotropy energy in the xy plane with in-plane magnetization, indicating easy tunability of the magnetization direction. Additionally, when rotating the magnetization vector in the xy plane, we propose a model that accurately describes the variation of the SOC band gap and the two possible topological states (Weyl-like semimetal and Chern insulator states) whose properties are tunable. The Weyl-like semimetal state is a critical point between the two Chern insulator states with opposite sign of the Chern numbers (±1). The nontrivial band gap (up to 60.3 meV) and the Weyl-like semimetal state are promising for applications in spintronic devices.

2-dimensional systems↗
DOE OSTI2021

Fluorination-Enhanced Surface Stability of Cation-Disordered Rocksalt Cathodes for Li-Ion Batteries

Cation-disordered rocksalt (DRX) materials have emerged as a class of novel high-capacity cathodes for Li-ion batteries. However, commercialization of DRX cathodes will require reducing their capacity decay, which has been associated with oxygen loss during cycling. Recent studies have shown that fluorination of DRX cathodes can effectively reduce the oxygen loss and improve the cycling stability; however, the underlying atomic-scale mechanisms remain elusive. Herein, using a combination of electrochemical measurements, scanning transmission electron microscopy, and electron energy loss spectroscopy, we examine the correlation between the electrochemical properties and structural evolution in Mn-redox-based DRX cathodes, Li1.2Ti0.4-xMn0.4+xO2.0-xFx (x = 0 and 0.2). We find that fluorination strongly suppresses structural amorphization and void formation initiated from the particle surface, therefore greatly enhancing the cyclability of the cathode. We further reveal a novel rocksalt-to-spinel-like structural transformation in the DRX bulk, which surprisingly contributes to a gradual capacity increase during cycling. Our results provide important insight for the design of novel DRX cathodes with high capacity and long cycle life.

Li, Linze↗
DOE OSTI2024

Quantifying structural errors in cloud condensation nuclei activity from reduced representation of aerosol size distributions

Aerosol effects on clouds and radiation are the dominant contribution to uncertainty in radiative forcing relative to the pre-industrial atmosphere. While previous studies have assessed the impact of parametric uncertainty on modeled forcing, structural errors from the numerical representation of particle distributions have not been well quantified. Here we present a framework for quantifying error in aerosol size distributions and cloud condensation nuclei activity, which we apply to the widely used 4-mode version of the Modal Aerosol Module (MAM4). Box model predictions from the MAM4 are evaluated against the Particle Monte Carlo Model for Simulating Aerosol Interactions and Chemistry (PartMC-MOSAIC), a benchmark model that tracks the evolution of individual particles. We show that size distributions simulated by MAM4 diverge from those simulated by PartMC-MOSAIC after only a few hours of aging by condensation and coagulation in polluted conditions, which leads to large errors in modeled cloud condensation nuclei concentrations. We find that differences between MAM4 and PartMC-MOSAIC are largest under polluted conditions, where the size distribution evolves rapidly though aging by condensation of semi-volatile substances and coagulation among particles. These findings suggest that structural error in modeled aerosol properties contributes to the large inter-model variability in aerosol radiative forcing.

Fierce, Laura M.↗
DOE OSTI2021

Representations of Precipitation Diurnal Cycle in the Amazon as Simulated by Observationally Constrained Cloud‐System Resolving and Global Climate Models

Abstract The ability of an observationally‐constrained cloud‐system resolving model (Weather Research and Forecasting; WRF, 4‐km grid spacing) and a global climate model (Energy Exascale Earth System Model; E3SM, 1‐degree grid spacing) to represent the precipitation diurnal cycle over the Amazon basin during the 2014 wet season is assessed. The WRF model coupled with a 3‐D variational data assimilation scheme reproduces the spatial variability of the precipitation diurnal cycle over the basin and the lifecycle of westward propagating MCSs initiated by the coastal sea‐breeze front. In contrast, a single morning peak in rainfall is produced by E3SM for simulations despite the nudging of large‐scale winds toward global reanalysis, indicating precipitation in E3SM is largely controlled by local convection associated with diurnal heating. The role of propagating MCS on the environment are discussed by using a multivariate perturbation analysis. We also find that the advection of moisture perturbations from ocean to inland regions have a higher correlation with the occurrence of MCSs in the Amazon than the intensity of colder air intrusion associated with sea breezes along the coast. Moreover, the presence of large cold pools over the central Amazon basin are responsible for the maintenance of propagating deep convection.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

An Optimized Parameterization of Sub‐Grid Scale Advection for Convection Permitting Models

Convection‐permitting models (CPMs) explicitly resolve deep convection yet under‐resolve the organized lateral exchanges among drafts and their environment that control entrainment/detrainment, precipitation efficiency, and mesoscale structure. In this work, we introduce the Optimized Advection Scheme (OAS), which introduces a small rotation of the Cartesian frame of reference for the horizontal winds relative to other variables used in advection that induces cross‐gradient transport to mimic under‐resolved convective mixing. The rotation angle is selected to minimize the Kullback–Leibler divergence between the simulated and satellite observed precipitation intensity distributions, yielding a physically consistent perturbation that is computationally inexpensive and portable. Optimized Advection Scheme is implemented in WRF and evaluated over Amazon (April 2014). It shifts precipitation–precipitable‐water joint distributions toward lighter rain, reduces overly intense rates, and improves mesoscale convective system (MCS) lifetime and propagation. Mechanistically, the added cross‐gradient transport promotes convective detrainment and environmental mixing, which cools and moistens the mid‐troposphere, weakens downward momentum transport, alleviates excessive downwelling shortwave biases, and warms the surface temperature. The optimized rotation angle yields comparable improvements at 4‐km and 1‐km grid spacing, demonstrating resolution‐independent benefits across the CPM gray zone. By targeting the dynamical root of under‐mixed convective circulations, rather than tuning model microphysics or closures, OAS delivers robust, scale‐aware improvements in precipitation statistics, cloud vertical structure, and characteristics of MCS (MCSs), offering a practical pathway to more reliable CPM simulations for weather and climate applications.

CPM↗
DOE OSTI2025

Evaluation of E3SM Simulated Aerosols and Aerosol‐Cloud Interactions Across GCM and Convection‐Permitting Scales

This paper introduces an Earth system modeling testbed for predicting aerosols and aerosol‐cloud interactions (ACIs) at convection‐permitting scales. Using the Energy Exascale Earth System Model (E3SM) version 2 with a four‐mode Modal Aerosol Module, we conduct simulations at 3.25 km resolution on a regionally refined mesh (RRM) across four regions with distinct aerosol and cloud regimes. Results are compared with the standard 100 km E3SM configuration and evaluated against satellite, aircraft, and ground‐based observations. We find that increasing model resolution improves heavy precipitation simulation but amplifies positive bias in light drizzle at coarse resolution. These resolution‐induced changes affect cloud and aerosol properties to varying degrees across regions. Generally, cloud cover and liquid water path (LWP) show better agreement with satellite retrievals at 3.25 km, though surface‐based comparisons suggest otherwise. Aerosol composition remains poorly represented at both resolutions. The RRM increases Aitken mode aerosol number concentrations via enhanced new particle formation. However, accumulation mode aerosols are decreased at higher resolution as aerosol removals become more efficient. This partially contributes to fewer cloud condensation nuclei (CCN) and lower cloud droplet number concentrations (N d ), which produces larger model biases in some scenarios. These findings suggest that solely increasing horizontal resolution to kilometer scales is insufficient to broadly improve aerosol and cloud predictions without concurrent advancements in physical and chemical process representations. Nonetheless, the RRM moderately improves key ACI relationships such as CCN‐N d correlation, reflecting enhanced aerosol activation representation. The LWP‐N d relationship is also better captured by RRM, suggesting a better characterization of LWP adjustment.

Huang, Meng [Pacific Northwest National Laboratory↗
DOE OSTI2023

Interface property–functionality interplay suppresses bimolecular recombination facilitating above 18% efficiency organic solar cells embracing simplistic fabrication

Efficient exciton-to-charge generation from the introduction of non-fullerene acceptors (NFAs) has been an important breakthrough in organic solar cell (OSC) developments. However, low device fill factors (FFs) following significant free charge carrier recombination loss continue to undermine their marketplace potential. Previous studies have successfully uncovered the importance of donor and acceptor domains in promoting charge transport. However, the functionality of donor/acceptor (D/A) interfaces relevant to free charge recombination remains unclear despite such interfaces being present throughout the material. In this work, the disorder-induced uphill bulk-to-D/A interface transport energy landscape is unveiled to enhance the polaron recombination resistance thereby also mitigating the triplet state formation from back charge transfer. In simple words, increasing the interface disorder while keeping the purer domains highly ordered will impart greater bulk-to-interface differential energy which then serves as a recombination energy barrier. Herein, these are made possible by varying the NFA outer side chains from linear alkyls to bulkier 2D phenylalkyls which influence the donor–acceptor interaction and define the interfacial disorder. Meanwhile, the extent of interface disorder without tradeoff in geminate losses is dependent on electrostatics and nanomorphology driving efficient exciton dissociation. By understanding these interplays, remarkable FFs over 80% and power conversion efficiencies (PCEs) above 18% are revealed to remain accessible even with simple binary component device fabrication without additional components/treatments thereby maintaining the scalability. Consequently, the principles uncovered here will serve as the foundation to reach the optimum potential of binary and simple systems, a prerequisite to ultimately realize the most cost-effective OSC design strategies for practical applications.

14 SOLAR ENERGY↗
DOE OSTI2022

Better calibration of cloud parameterizations and subgrid effects increases the fidelity of the E3SM Atmosphere Model version 1

Abstract. Realistic simulation of the Earth's mean-state climate remains a major challenge, and yet it is crucial for predicting the climate system in transition. Deficiencies in models' process representations, propagation of errors from one process to another, and associated compensating errors can often confound the interpretation and improvement of model simulations. These errors and biases can also lead to unrealistic climate projections and incorrect attribution of the physical mechanisms governing past and future climate change. Here we show that a significantly improved global atmospheric simulation can be achieved by focusing on the realism of process assumptions in cloud calibration and subgrid effects using the Energy Exascale Earth System Model (E3SM) Atmosphere Model version 1 (EAMv1). The calibration of clouds and subgrid effects informed by our understanding of physical mechanisms leads to significant improvements in clouds and precipitation climatology, reducing common and long-standing biases across cloud regimes in the model. The improved cloud fidelity in turn reduces biases in other aspects of the system. Furthermore, even though the recalibration does not change the global mean aerosol and total anthropogenic effective radiative forcings (ERFs), the sensitivity of clouds, precipitation, and surface temperature to aerosol perturbations is significantly reduced. This suggests that it is possible to achieve improvements to the historical evolution of surface temperature over EAMv1 and that precise knowledge of global mean ERFs is not enough to constrain historical or future climate change. Cloud feedbacks are also significantly reduced in the recalibrated model, suggesting that there would be a lower climate sensitivity when it is run as part of the fully coupled E3SM. This study also compares results from incremental changes to cloud microphysics, turbulent mixing, deep convection, and subgrid effects to understand how assumptions in the representation of these processes affect different aspects of the simulated atmosphere as well as its response to forcings. We conclude that the spectral composition and geographical distribution of the ERFs and cloud feedback, as well as the fidelity of the simulated base climate state, are important for constraining the climate in the past and future.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

Strain Anisotropy Driven Spontaneous Formation of Nanoscrolls from 2D Janus Layers

2D Janus transition metal dichalcogenides (TMDs) have attracted attention due to their emergent properties arising from broken mirror symmetry and self‐driven polarization fields. While it has been proposed that their vdW superlattices hold the key to achieving superior properties in piezoelectricity and photovoltaic, available synthesis has ultimately limited their realization. Here, in this study, the first packed vdW nanoscrolls made from Janus TMDs through a simple one‐drop solution technique are reported. The results, including ab initio simulations, show that the Bohr radius difference between the top sulfur and the bottom selenium atoms within Janus ${M^S_{Se}}$ (M = Mo, W) results in a permanent compressive surface strain that acts as a nanoscroll formation catalyst after small liquid interaction. Unlike classical 2D layers, the surface strain in Janus TMDs can be engineered from compressive to tensile by placing larger Bohr radius atoms on top (${M_S^{Se}}$) to yield inverted C scrolls. Detailed microscopy studies offer the first insights into their morphology and readily formed Moiré lattices. In contrast, spectroscopy and FETs studies establish their excitonic and device properties and highlight significant differences compared to 2D flat Janus TMDs. These results introduce the first polar Janus TMD nanoscrolls and introduce inherent strain‐driven scrolling dynamics as a catalyst to create superlattices.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Porosity as a Design Element for Developing Catalytic Molecular Materials for Electrochemical and Photochemical Carbon Dioxide Reduction

The catalytic reduction of carbon dioxide (CO 2 ) using sustainable energy inputs is a promising strategy for upcycling of atmospheric carbon into value-added chemical products. This goal has inspired the development of catalysts for selective and efficient CO 2 conversion using electrochemical and photochemical methods. Among the diverse array of catalyst systems designed for this purpose, two- and three-dimensional platforms that feature porosity offer the potential to combine carbon capture and conversion. Included are covalent organic frameworks (COFs), metal-organic frameworks (MOFs), porous molecular cages, and other hybrid molecular materials developed to increase active site exposure, stability, and water compatibility while maintaining precise molecular tunability. This mini-review showcases catalysts for the CO 2 reduction reaction (CO 2 RR) that incorporate well-defined molecular elements integrated into porous materials structures. Selected examples provide insights into how different approaches to this overall design strategy can augment their electrocatalytic and/or photocatalytic CO 2 reduction activity. This article is protected by copyright. All rights reserved.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Endothermic Charge Separation Occurs Spontaneously in Non–Fullerene Acceptor/Polymer Bulk Heterojunction

Organic photovoltaics (OPVs) based on non-fullerene acceptors (NFAs) have achieved a power conversion efficiency close to 20%. These NFA OPVs can generate free carriers efficiently despite a very small energy level offset at the donor/acceptor interface. Why these NFAs can enable efficient charge separation (CS) with low energy losses remains an open question. Here, the CS process in the PM6:Y6 bulk heterojunction is probed by time-resolved two-photon photoemission spectroscopy. It is found that the CS, the conversion from bound charge transfer (CT) excitons to free carriers, is an endothermic process with an enthalpy barrier of 0.15 eV. The CS can occur spontaneously despite being an endothermic process, which implies that it is driven by entropy. It is further argued that the morphology of the PM6:Y6 film and the anisotropic electron delocalization restrict the electron and hole wavefunctions within the CT exciton such that they can primarily contact each other through point-like junctions. Furthermore, this configuration can maximize the entropic driving force.

36 MATERIALS SCIENCE↗