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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Analysis strategy for ultrafast X-ray photon correlation spectroscopy

We explain an analysis strategy for ultrafast X-ray photon correlation spectroscopy, a technique enabled by X-ray free electron lasers to probe nano- and atomic-scale dynamics in complex systems on nanosecond timescales or faster. Central to the technique is the methodology for extracting contrast in coherent X-ray diffraction patterns, known as speckle patterns. Guided by simulations, we analyze common challenges and examine errors encountered in contrast extraction. A method for accurately determining contrast amid shot noise across a wide range of count rates is presented.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Local nm-Scale Imaging of Electrical Contact for Series Resistance Degradation of Silicon Solar Cells

We report on an electrical conduction mechanism for series resistance (Rs) degradation observed in a utility scale solar farm by nm-scale imaging of the local resistance at the Ag/Si interface of c-Si cell front metallization. Our previous work showed that the I-V measurement of individual cells demonstrated exclusively the cell Rs degradation, and the "beads pattern" of electroluminescence indicated the degradation at the Ag grid of front metallization. Scanning spreading resistance microscopy (SSRM) imaging, which is based on the contact mode of atomic force microscopy and taken on the cross-sections of Ag/Si contact, revealed the electrical conduction pathway of Ag particles in point or small area contact with Si cell emitter. The SSRM results illustrated that the number of electrical contacts in the degraded cell decreased largely compared with the unaffected cell, demonstrating the direct cause of the Rs degradation. This reduction in electrical contact in the degraded cell could be caused by a structural change in the Ag grid during long-term field service: The Ag particles in contact with Si aggregate into the Ag bulk and a highly resistive ceramic oxide is formed in a "belt" shape at the Ag/Si interface. This resistive belt with a thickness of ~1 m blocks the current conduction from cell emitter to the Ag grid. The degraded cell shows both a morphological and chemical difference in the screen-printed finger contact compared to the unaffected cell, which likely caused the different degradation susceptibility during the long-term field service. Our results demonstrate an example of the multi-scale characterization approach for understanding photovoltaic degradation mechanisms.

ENGINEERING,SOLAR ENERGY↗
DOE OSTI2015

Structural phase transformation of as-prepared Mg–Mn nanoferrites by annealing temperature

As-prepared Mg{sub 0.2}Mn{sub 0.8}Fe{sub 2}O{sub 4} nanoferrite samples by coprecipitation method were annealed at different temperatures T. XRD, TEM, IR, VSM and Mössbauer techniques were used to characterize the samples. This study proved the transformation of the sample structure from cubic spinel to Z-type hexagonal phase at 700 °C. This transformation was assigned to Jahn–Teller effect of the Mn{sup 3+} and Fe{sup 2+} ions and/or atomic disorder in the crystal lattice. All the deduced structural parameters were affected by the transformation process. The infrared and structural parameters showed dependence on T, whereas tetrahedral band position did not. TEM images showed agglomeration of the nanoparticles, where the average particle size ranged 25–55 nm and was a little higher than R. Study on the elastic properties proved the weakening of inter-atomic bonds inside the crystal lattice as T increases. The magnetic properties were affected by the transformation process and showed T dependence, whereas M{sub s} and H{sub c} proved dependence on porosity. Hyperfine interaction parameters, area ratio (B/A) and spontaneous magnetization were discussed as functions of T. - Graphical abstract: The XRD patterns of as-prepared (AP) and annealed Mg{sub 0.2}Mn{sub 0.8}Fe{sub 2}O{sub 4} nanoparticles. - Highlights: • As-prepared Mg–Mn nanoferrites were annealed at different temperatures T. • Sample structure was transformed from cubic to Z-type hexagonal with T. • This transformation was attributed to Jahn–Teller effect and atomic disorder. • The deduced parameters were affected by annealing and transformation process. • The porosity was affected the saturation magnetization and coercivity.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Edge cracks in nickel and aluminium single crystals: A molecular dynamics study

A molecular dynamics study of edge cracks in Ni and Al single crystals under mode-I loading conditions is presented. Simulations are performed using embedded-atom method potentials for Ni and Al at a temperature of 0.5 K. The results reveal that Ni and Al show different fracture mechanisms. Overall failure behavior of Ni is brittle, while fracture in Al proceeds through void nucleation and coalescence with a zig-zag pattern of crack growth. The qualitative nature of results is discussed in the context of vacancy-formation energies and surface energies of the two FCC metals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Preparation and characterization of Cu-Ga-Se thin films synthesized by electrodeposition: Effect of complexing agent and supporting electrolyte

CuGaSe2 (CGS) is a semiconductor that has potential use as a photo electrode for solar water splitting. Its wide band gap and high absorption coefficient make it an ideal candidate for the top absorber in tandem structures. CGS can be synthesized by several techniques, being electrodeposition the most advantageous from a technical standpoint. Many reports show that electrodeposition of these films for producing the desired precursor atomic composition can be aided by using a complexing agent. However, the use of supporting electrolyte and the type of the electrolyte to improve the atomic composition in the films has never been reported. Using cyclic voltammetry, with complexing agents and deposition potentials between -0.5 and -0.9 V vs. Ag/AgCl reference electrode atomic ratios close to the ideal values ([Cu]/[Ga] = 1 and [Se]/[Cu + Ga] = 1), based on atomic composition and morphology analysis are reported in this work. From the X-ray diffraction (XRD), the as-deposited films exhibit poor crystallinity; however, the XRD patterns evidence the formation CuGaSe2 after annealing of the samples.

14 SOLAR ENERGY↗
DOE OSTI2020

First-Principles Modeling of Sodium Ion and Water Intercalation into Titanium Disulfide Interlayers for Water Desalination

Recent experiments revealed the possibility of using titanium disulfide (TiS 2 ) as the cathode material in capacitive deionization (CDI) devices for water desalination. Although it performed stably up to 70 cycles with a salt removal capacity of 14 mg/g (corresponding to a sodium ion removal capacity of 35.8 mg/g) at high molar concentration (600 mM NaCl), the maximum capacity of TiS 2 as a CDI electrode was much lower (~70 mAh/g) than as a supercapacitor (239 mAh/g). Understanding why the ion capacities of these two configurations of the same material differ will entail elucidating detailed charge/discharge mechanisms at the atomic scale. Here, we present density functional theory simulations of sodium intercalation into TiS 2 interlayers in order to gain such understanding. We systematically investigated TiS 2 stacking patterns and ion intercalation sites, energetics of the intercalated compounds, and phase transformation during sodium intercalation. The calculated structural evolution and capacitance–voltage curve agree quite well with previous measurements. We conclude that the different maximum capacities of TiS 2 measured in aqueous and dry environments originate from weaker interlayer interactions with respect to shear strain after ~33% intercalation of Na + –H 2 O pairs, which is detrimental to the mechanical stability of TiS 2 . In conclusion, this study sheds light on the underlying mechanisms of ion intercalation into layered materials and contributes to understanding requirements for future design and optimization of CDI electrode materials for water desalination.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Structure Activity Relationship Approach toward the Improved Separation of Rare-Earth Elements Using Diglycolamides

The separation of adjacent lanthanides continues to be a challenge worldwide because of the similar physical and chemical properties of these elements and a necessity to advance the use of clean-energy applications. In this paper, a systematic structure–performance relationship approach toward understanding the effect of N-alkyl group characteristics in diglycolamides (DGAs) on the separation of lanthanides(III) from a hydrochloric acid medium is presented. In addition to the three most extensively studied DGA complexants [N,N,N',N'-tetra(n-octyl)diglycolamide, TODGA; N,N,N',N'-tetra(2-ethylhexyl)diglycolamide, TEHDGA; N,N'-dimethyl-N,N'-di(n-octyl)diglycolamide, DMDODGA], 12 new extracting agents with varying substitution patterns were designed to study the interplay of steric and electronic effects that control rare-earth element extraction. Subtle changes in the structure around diglycolamide carbonyl oxygen atoms result in dramatic shifts in the lanthanide extraction strength and selectivity. The effects of the chain length and branching position of N-alkyl substituents in DGAs are elaborated on with the use of experimental, computational, and solution-structure characterization techniques.

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

Unraveling the Surface Termination and Evolution of Surface States for Electrocatalyst PtSn 4 in Alkaline HER

Semimetal PtSn 4 has been experimentally demonstrated as a promising topological electrocatalyst for the hydrogen evolution reaction (HER) under both acidic and alkaline conditions. While two possible mechanisms have been proposed to explain its activity, the role of its surface states in HER remains unclear. It is indeed in question how the surface states of this alloy evolve as HER proceeds. In this study, we investigate the surface termination that sustains conducting surface states on PtSn 4 , and we track their evolution during HER catalysis. We show that a reconstructed surface with a Sn-poor termination reproduces the scanning tunneling microscopy pattern observed in experiments and sustains a conducting surface. Through phase diagram and geometric structure analysis, we outline the HER profile following the Volmer–Heyrovsky mechanism. As hydrogen atoms adsorb onto the surface, the structure undergoes further reconstruction to an equilibrium phase with a coverage of two hydrides per unit cell. Meanwhile, the surface electronic bands evolve in response to interactions with the adsorbed hydrogen atoms. A hybridization diagram is further proposed for understanding the surface state evolution based on wave function and chemical bonding analyses. While the Pt atoms serve as conventional sites for hydrogen binding, the surface states of PtSn 4 are essential for stabilizing the hydrogen antibonding states via in-phase electronic interactions with the Sn components. This stabilization results in frontier surface bands that are responsible for driving the HER catalysis. Here, our findings provide a detailed description for the direct involvement of surface states on PtSn4 when employed as a catalyst for HER.

catalysts↗
DOE OSTI2025

Structure and Synthesizability of Iron–Sulfur Metal–Organic Frameworks

Sulfur-based metal–organic frameworks (MOFs) and coordination polymers (CPs) are an emerging class of hybrid materials that have received growing attention due to their magnetic, conductive, and catalytic properties with potential applications in electrocatalysis and energy storage. In this work, we report a high-throughput virtual screening protocol to predict the synthesizability of candidate metal–sulfur MOFs/CPs by computing the thermodynamically stable structures resulting from a particular combination of metal cluster, linker, cation, and synthetic conditions. Free energies are computed by using all-atom classical mechanical thermodynamic integration. Low-free-energy structures are refined using ab initio density functional theory, and pair distribution functions and powder X-ray diffraction patterns are calculated to complement and guide experimental structure determination. We validate the computational approach by retrospective predictions of the stable structure produced by experimental syntheses, and a subsequent screen predicts Fe 4 S 4 -BDT–TPP as a new thermodynamically stable one-dimensional (1D) CP comprising a redox-active Fe 4 S 4 cluster, a 1,4-benzenedithiolate (BDT) linker, and a tetraphenylphosphonium (TPP) countercation. Furthermore, this material is experimentally synthesized, and the 1D chain structure of the crystal is confirmed using microcrystal electron diffraction. The computational screening pipeline is generically transferable to neutral and ionic MOFs/CPs comprising arbitrary metal clusters, linkers, cations, and synthetic conditions, and we make it freely available as an open source tool to guide and accelerate the discovery and engineering of novel porous materials.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

On the role of diluted magnetic cobalt-doped ZnO electrodes in efficiency improvement of InGaN light emitters

The 120-nm-thick cobalt-doped ZnO (Co-doped ZnO, CZO) dilute magnetic films deposited by pulsed laser deposition were employed as the n-electrodes for both lateral-type blue (450 nm) and green (520 nm) InGaN light emitters. In comparison to the conventional blue and green emitters, there were 15.9% and 17.7% enhancements in the output power (@350 mA) after fabricating the CZO n-electrode on the n-GaN layer. Observations on the role of CZO n-electrodes in efficiency improvement of InGaN light emitters were performed. Based on the results of Hall measurements, the carrier mobilities were 176 and 141 cm{sup 2}/V s when the electrons passed through the n-GaN and the patterned-CZO/n-GaN, respectively. By incorporating the CZO n-electrode into the InGaN light emitters, the electrons would be scattered because of the collisions between the magnetic atoms and the electrons as the device is driven, leading to the reduction of the electron mobility. Therefore, the excessively large mobility difference between electron and hole carriers occurred in the conventional InGaN light emitter can be efficiently decreased after preparing the CZO n-electrode on the n-GaN layer, resulting in the increment of carrier recombination rate and the improvement of light output power.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2026

Orientation-tunable local crystallization of Si films enabled by atomic imprint crystallization

Here, in this paper, we demonstrate area-selective crystallization of amorphous Si into tunable crystal orientations enabled by atomic imprint crystallization (AIC), where an amorphous Si layer is crystallized by solid phase epitaxy (SPE) from an externally impressed single-crystalline Si template. Using micro-patterned single-crystalline Si templates, a limited area of an amorphous Si film, where the film surface and patterned template surface are in contact, is crystallized via SPE to create an array of crystallographically aligned dots embedded in amorphous matrix. Combining AIC from the top surface and conventional SPE from the substrate, we demonstrate the fabrication of an array of crystalline dots embedded in single-crystalline matrix with tunable in-plane rotation angle. The results indicate the high tunability of the crystallization process enabled by AIC, allowing precise control of crystallographic properties of thin films with area-selectivity; such capability opens opportunities for the design of new materials for a wide range of applications in materials science.

Amorphous↗
DOE OSTI2021

Atomistic Mechanism Underlying the Si ( 111 ) - ( 7 × 7 ) Surface Reconstruction Revealed by Artificial Neural-Network Potential

The 7×7 reconstruction of the Si(111) surface represents arguably the most fascinating surface reconstruction so far observed in nature. Yet, the atomistic mechanism underpinning its formation remains unclear after it was discovered sixty years ago. Experimentally, it is observed post priori so that analysis of its formation mechanism can only be carried out in analogy with archaeology. Theoretically, density-functional theory (DFT) correctly predicts the Si(111)-(7×7) ground state but is impractical to simulate its formation process; while empirical potentials failed to produce it as the ground state. Developing an artificial neural-network potential of DFT quality, we carried out accurate large-scale simulations to unravel the formation of the Si(111)-(7×7) surface. We reveal a possible step-mediated atom-pop rate-limiting process that triggers massive nonconserved atomic rearrangements, most remarkably, a critical process of collective vacancy diffusion that mediates a sequence of selective dimer, corner-hole, stacking-fault, and dimer-line pattern formation, to fulfill the 7×7 reconstruction. Our findings may not only solve the long-standing mystery of this famous surface reconstruction but they also illustrate the power of machine learning in studying complex structures.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Dynamic Spatial and Temporal Structures on the Surface of Solids under Load

A model and a method are proposed to explain the origin and main specific features of the dynamic patterns of different types, which were previously observed on the free surface of solids under load in experiments. It is shown that the pattern is formed due to the dynamic instability of the flat surface of the solid under load. This instability develops at the relaxation mechanism caused by the dynamic atomic displacements due to a change in the interatomic interaction during the electron-density redistribution.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2018

Collaborative atomic-scale design, analysis, and nanofabrication for record breaking, single-crystal Zn(x)Cd(1-x)Te solar cell arrays

Cadmium telluride (CdTe) based photovoltaics provide a viable solar energy solution because of their short payback time, low manufacturing cost, and high theoretical efficiency ~29%. However, the highest record laboratory efficiency is only 22.1% and long-term performance degradation is ~1 % per year which hinders greater economic viability. Higher open circuit voltage (Voc) and fill factor (FF) are needed to increase the efficiency of the solar cell. Cells with record energy conversion efficiencies report short current (Jsc) values close to their theoretical maximum. However, Voc and FF in these devices remain well below their anticipated optimum. These electrical parameters depend on the quality of the various layers in the solar cell. In particular they depend on the crystalline quality including the defect and impurity concentrations. Therefore understanding how defects and impurities form and evolve in the material layers is important to design devices with higher efficiency and stability. The aim of this project is to create a novel path around the fundamental barriers to achieve high open-circuit voltages (VOC ≥ 1.0 V) in CdTe/CdS solar cells. The idea of the project was to combine nanopatterned crystal growth and alloy compositional grading (with concomitant lattice parameter and energy band gap grading) to reduce the defect density and dramatically improve spatial uniformity of ZnxCd(1-x)Te/CdS cells. The lattice mismatch between ZnTe and CdS is 3.9% compared to a much larger 9.2% between CdTe and CdS. Importantly, when crystal growth is contained to the nanoscale, the strain in each layer is reduced by a factor of two due to strain partitioning and 3D strain relief mechanisms that come into play. This reduces the strain in the ZnTe from 3.9% to 1.95% which is within the range of metamorphic crystal growth. In preliminary studies, molecular dynamics simulation of ZnTe/CdS islands predicted dislocation-free material when the patterning was reduced to ~80 nm in diameter. The energy band gap of ZnxCd(1-x)Te is also graded in conjunction with alloy composition. ZnTe has an energy band gap of 2.3 eV. Finally, an added benefit of patterned growth is that it enables direct one-to-one study of the relationships between fabrication, microstructure and performance of individual crystal grains within the array. Experimental characterization techniques such as atomic probe tomography (APT) and transmission electron microscopy (TEM) have elucidated much about the microstructure of the layers. However, the techniques are destructive, costly and have limitations on the information they convey. For example, TEM gives information with atomic scale resolution but on 2-dimensional substrates. On the other hand, APT gives 3-dimensional information but is not able to resolve atomic scale structure. Alternatively, Molecular Dynamics (MD) simulations offer a solution to rapidly generate time-resolved, 3-dimensional, atomic scale structures of crystal growth. Direct MD simulations of microstructures of Cu-doped II-VI compound multilayers can impact the research on CdTe/CdS solar cells. Such MD simulations require an interatomic potential database that includes at least four elements Cu, Cd, Te, and S. The Stillinger-Weber (SW) potential is the most widely used interatomic potential for semiconductors. However, while SW potentials have been developed for Ga-In-As-Se-Te, Al-Ga-In-P-As-Sb, Cd-Te-Zn-As-Si, In-Ga-N systems, no potentials existed to simulate Cd-Zn-Hg-Se-S-Te-Cu. The goal of this effort was to fill the knowledge gap by developing a Zn-Cd-Hg-S-Se-Te-Cu SW potential database to enable MD simulations of microstructures of Cu-doped CdTe/CdS solar cells. The new potential was then applied, via MD crystal growth simulations, to study the growth mechanisms and atomic structures of the ZnTe/Cu/CdTe/CdS multilayers under various conditions. The objective of the project was to inform the solar cell community on crystal growth and defect formation at the interface between CdTe-based epilayers grown on CdS substrates. MD simulations offered a unique opportunity to analyze the 3-dimensional crystal growth evolution of Cu doped ZnxCd(1-x)TeyS(1-y) alloys with atomic scale resolution under a variety of conditions. The effect of substrate orientation and polycrystallinity on crystal growth was studied. Substrates with grain boundaries were created and the growth evolution on these substrates were analyzed. Another focus was to elucidate the effect of dopant incorporation on the nature of polycrystallinity crystal growth. Dopants available through the Stillinger-Weber potential developed in this project included Cu, Zn, S, Se, Hg and native vacancies.

14 SOLAR ENERGY↗
DOE OSTI2025

Visualizing and analyzing 3D biomolecular structures using Mol* at RCSB.org: Influenza A H5N1 virus proteome case study

The easiest and often most useful way to work with experimentally determined or computationally predicted structures of biomolecules is by viewing their three-dimensional (3D) shapes using a molecular visualization tool. Mol* was collaboratively developed by RCSB Protein Data Bank (RCSB PDB, RCSB.org) and Protein Data Bank in Europe (PDBe, PDBe.org) as an open-source, web-based, 3D visualization software suite for examination and analyses of biostructures. It is capable of displaying atomic coordinates and related experimental data of biomolecular structures together with a variety of annotations, facilitating basic and applied research, training, education, and information dissemination. Across RCSB.org, the RCSB PDB research-focused web portal, Mol* has been implemented to support single-mouse-click atomic-level visualization of biomolecules (e.g., proteins, nucleic acids, carbohydrates) with bound cofactors, small-molecule ligands, ions, water molecules, or other macromolecules. RCSB.org Mol* can seamlessly display 3D structures from various sources, allowing structure interrogation, superimposition, and comparison. Using influenza A H5N1 virus as a topical case study of an important pathogen, we exemplify how Mol* has been embedded within various RCSB.org tools—allowing users to view polymer sequence and structure-based annotations integrated from trusted bioinformatics data resources, assess patterns and trends in groups of structures, and view structures of any size and compositional complexity. In addition to being linked to every experimentally determined biostructure and Computed Structure Model made available at RCSB.org, Standalone Mol* is freely available for visualizing any atomic-level or multi-scale biostructure at rcsb.org/3d-view.

3D biostructure↗
DOE OSTI2020

Determination of excited state molecular structures from time-resolved gas-phase X-ray scattering

We present a comprehensive investigation of a recently introduced method to determine transient structures of molecules in excited electronic states with sub-ångstrom resolution from time-resolved gas-phase scattering signals. The method, which is examined using time-resolved X-ray scattering data measured on the molecule N-methylmorpholine (NMM) at the Linac Coherent Light Source (LCLS), compares the experimentally measured scattering patterns against the simulated patterns corresponding to a large pool of molecular structures to determine the full set of structural parameters. In addition, we examine the influence of vibrational state distributions and find the effect negligible within the current experimental detection limits, despite that the molecules have a comparatively high internal vibrational energy. Here, the excited state structures determined using three structure pools generated using three different computational methods are in good agreement, demonstrating that the procedure is largely independent of the computational chemistry method employed as long as the pool is sufficiently expansive in the vicinity of the sought structure and dense enough to yield good matches to the experimental patterns.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2018

Towards ultrafast dynamics with split-pulse X-ray photon correlation spectroscopy at free electron laser sources

One of the important challenges in condensed matter science is to understand ultrafast, atomic-scale fluctuations that dictate dynamic processes in equilibrium and non-equilibrium materials. Here, we report an important step towards reaching that goal by using a state-of-the-art perfect crystal based split-and-delay system, capable of splitting individual X-ray pulses and introducing femtosecond to nanosecond time delays. We show the results of an ultrafast hard X-ray photon correlation spectroscopy experiment at LCLS where split X-ray pulses were used to measure the dynamics of gold nanoparticles suspended in hexane. We show how reliable speckle contrast values can be extracted even from very low intensity free electron laser (FEL) speckle patterns by applying maximum likelihood fitting, thus demonstrating the potential of a split-and-delay approach for dynamics measurements at FEL sources. This will enable the characterization of equilibrium and, importantly also reversible non-equilibrium processes in atomically disordered materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Computational approaches to model X-ray photon correlation spectroscopy from molecular dynamics

X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. Furthermore, the computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

36 MATERIALS SCIENCE↗