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At least 19 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure

High-alumina containing high-level waste (HLW) will be vitrified at the Waste Treatment Plant at the Hanford Site. The resulting glasses, high in alumina, will have distinct composition-structure-property (C-S-P) relationships compared to previously studied HLW glasses. These C-S-P relationships determine the processability and product durability of glasses and therefore must be understood. The main purpose of this study is to understand the detailed structural changes caused by Al:Si and (Al+Na):Si substitutions in a simplified nuclear waste model glass (ISG, International Simple Glass) by combining experimental structural characterizations and molecular dynamics (MD) simulations. The structures of these two series of glasses were characterized by neutron total scattering and 27Al, 23Na, 29Si, and 11B solid-state nuclear magnetic resonance (NMR) spectroscopy. Additionally, MD simulations were used to generate atomistic structural models of the borosilicate glasses and simulation results were validated by the experimental structural data. Short-range (e.g., bond distance, coordination number, etc.) and medium-range (e.g., oxygen speciation, network connectivity, polyhedral linkages) structural features of the borosilicate glasses were systematically investigated as a function of the degree of substitution. The results show that bond distance and coordination number of the cation-oxygen pairs are relatively insensitive to Al:Si and (Al+Na):Si substitutions with the exception of the B-O pair. Additionally, the Al:Si substitution results in an increase of tri-bridging oxygen species, while (Al+Na):Si substitution creates non-bridging oxygen species. Charge compensator preferences were found for Si-[NBO] (Na+), [3]B-[NBO] (Na+), [4]B (mostly Ca2+), [4]Al (nearly equally split Na+ and Ca2+), and [6]Zr (mostly Ca2+). The network former-BO-network former linkages preferences were also tabulated; Si-O-Al and Al-O-Al were preferred at the expense of lower Si-O-[3]B and [3]B-O-[3]B linkages. These results provide insights on the structural origins of property changes such as glass transition temperature caused by the substitutions, providing a basis for future improvements of theoretical and computer simulation models.

Lu, Xiaonan↗
DOE OSTI2023

An Open-Source Python Library for Modeling LETID and LID in Silicon Solar Cells and Wafers

This poster demonstrates an (in development) open-source software library, written in python, to aid in modeling and understanding light- and elevated temperature-induced degradation (LETID) and boron-oxygen light-induced degradation (B-O LID) in silicon solar cells and wafers. We discuss the underlying equations and necessary input parameters for constructing realistic models. We demonstrate several use cases for the library, including modeling LETID progression in scenarios like indoor, accelerated tests and outdoor field deployment. We also demonstrate using the library to model B-O LID, and we demonstrate using the library to model degradation in passivated wafers, rather than solar cells.

LETID↗
DOE OSTI2023

Promoting reversibility of layered potassium cathode through interstitial doping

With the increasing needs for large-scale and low-cost energy storage devices, Mn-based layered oxide cathodes have achieved considerable researching interests for potassium-ion batteries owing to their high energy density, abundant resource and low toxicity. However, their developments are challenged by the absence of suitable cathode materials to tolerate large-sized K-ion insertion/extraction and the presence of Jahn-Teller distortion of Mn 3+ . To address this issue, here we present a strategy of embedding boron into interstitial tetrahedral sites to obtain a P3-K 0.5 Mn 0.8 Co 0.2 B 0.1 O 2 cathode. Strong B-O covalent bonds facilitate the construction of robust orthorhombic framework and alleviate the undesired elongation of Mn-O bonds, contributing to excellent electrochemical performance. In addition, boron ions are verified to promote the formation of a homogeneous cathode electrolyte interphase layer, improving interfacial stability and realizing highly reversible cycling in a wide voltage range (1.4-4.3 V). This strategy provides a new pathway towards the development of high-performance cathode materials for potassium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2022

Multi-scale boron penetration toward stabilizing nickel-rich cathode

Nickel-rich layered oxides LiNi x Co y Mn 1-x-y O 2 (x≥0.8) have been recognized as the preferred cathode materials to develop lithium-ion batteries with high energy density (>300Wh kg -1 ). However, the poor cycling stability and rate capability stemming from intergranular cracks and sluggish kinetics hinder their commercialization. To address such issues, a multi-scale boron penetration strategy is designed and applied on the polycrystalline LiNi 0.83 Co 0.11 Mn 0.06 O 2 particles that are pre-treated with pore construction. The lithium-ion conductive lithium borate in grain gaps functions as the grain binder that can bear the strain/stress from anisotropic contraction/expansion, and provides more pathways for lithium-ion diffusion. As a result, the intergranular cracks are ameliorated and the lithium-ion diffusion kinetics is improved. Moreover, the coating layer separates the sensitive cathode surface and electrolyte, helping to suppress the parasitic reactions and related gas evolution. In addition, the enhanced structural stability is acquired by strong B-O bonds with trace boron doping. As a result, the boron-modified sample with an optimized boron content of 0.5% (B5-NCM) exhibits a higher initial discharge capacity of 205.5mAh g -1 at 0.1C (1C=200mA g -1 ) and improved capacity retention of 81.7% after 100 cycles at 1C. Furthermore, the rate performance is distinctly enhanced by high lithium-ion conductive LBO (175.6mAh g -1 for B5-NCM and 154.6mAh g -1 for B0-NCM at 5C).

25 ENERGY STORAGE↗
DOE OSTI2023

Dynamically Formed Active Sites on Liquid Boron Oxide for Selective Oxidative Dehydrogenation of Propane

Boron-based catalysts have been shown to be both active and selective for driving the oxidative dehydrogenation of propane (ODHP) without the use of precious metals. This reaction occurs at temperatures that melt the oxide catalyst which challenges our ability to identify the liquid structures of the boron oxide phase under reaction conditions, hindering the understanding of its active sites and reaction mechanism. By combining ab initio molecular dynamics simulation, in-situ Raman characterization, and microkinetic modeling, we propose that the di-coordinated boron sites (BO2) in liquid boron oxide are the active species for O2 activation under reaction conditions. The formed peroxy-like species (>B-O-O-B<) can be viewed as a moderate oxidant for ODHP. The dynamical >B-O* dangling bond originated from >B-O-O-B< site as well as the liquid B2O3 structure itself, plays a critical role in the abstraction of H atoms from propane (C3H7 radical formation). Microkinetic modeling reveals C3H7 radical formation to be the main rate controlling step (~75% degree of rate control) with the dehydration of boron hydroxyls (B-OHs) to recover the di-coordinated boron active sites controlling the remainder of the rate (~25% degree of rate control). Moreover, the activation barriers are found to strongly depend upon the surface B-OH concentration. These findings provide significant insights into the active site and reaction mechanisms on boron-based catalysts for ODHP and underlie the importance of understanding the liquid nature of the catalyst to account for the catalytic activity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Multiferroic ground states in free standing perovskite-based nanodots: a density functional theory study

In this work, we use density functional theory to investigate the possibility of polar and multiferroic states in free-standing, perovskite-based nanodots at the atomic limit of miniaturization: single unit cells with terminations which allow centro-symmetry. We consider both A-O and B-O 2 terminations for three families of nanodots: (i) A = Ba with B = Ti, Zr, and Hf; (ii) A = Ca and Sr with B = Ti; and (iii) A = Na and K with B = Nb. We find all A–O terminated dots to be non-polar and to exhibit cubic symmetry (except for K 8 NbO 6 ), regardless of the presence of ferroelectricity in the bulk. In contrast, all the B–O 2 terminated nanodots considered relax to a non-cubic ground state. Rather surprisingly, all of these structures exhibit polar ground states (except NaNb 8 O 12 ). We propose a new structural parameter, the cluster tolerance factor (CTF), to determine whether a particular chemistry will result in a polar ground state nanodot, analogous to the Goldschmidt factor for bulk ferroelectrics. In addition, we find that all A–O terminated (except Ca 8 TiO 6 ) and all polar B–O 2 terminated nanodots are magnetic, where none show magnetism in the bulk. As with bulk systems, multiferroicity in the B–O 2 terminated dots originates from separation between spin density in peripheral B atoms and polarity primarily caused by the off-center central A atom. Our findings stress that surface termination plays a crucial role in determining whether ferroelectricity is completely suppressed in perovskite-based materials at their limit of miniaturization.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Single-crystal X-ray diffraction on the structure of (Al,Fe)-bearing bridgmanite in the lower mantle

Abstract Here we have performed single-crystal X-ray diffraction (SCXRD) experiments on two high-quality crystal platelets of (Al,Fe)-bearing bridgmanite (Mg0.88Fe0.0653+Fe0.0352+Al0.03)(Al0.11Si0.90)O3 (Fe10-Al14-Bgm) up to 64.6(6) GPa at room temperature in a Boehler-Almax type diamond-anvil cell. Refinements on the collected SCXRD patterns reveal reliable structural information of single-crystal Fe10-Al14-Bgm, including unit-cell parameters, atomic coordinates, and anisotropic displacement parameters. Together with Mössbauer and electron microprobe analyses, our best single-crystal refinement model indicates that the sample contains ~6.5 mol% Fe3+, 3.5 mol% Fe2+, and 3 mol% Al3+ in the large pseudo-dodecahedral site (A site), and ~11 mol% Al3+ in the small octahedral site (B site). This may indicate that Al3+ in bridgmanite preferentially occupies the B site. Our results show that the compression of Fe10-Al14-Bgm with pressure causes monotonical decreases in the volumes of AO12 pseudo-dodecahedron and BO6 octahedron (VA and VB, respectively) as well as the associated A-O and B-O bond lengths. The interatomic angles of B-O1-B and B-O2-B decrease from 145.2–145.8° at 4.2(1) GPa to 143.3–143.5° at 64.6(6) GPa. Quantitative calculations of octahedral tilting angles (Ф) show that Ф increases smoothly with pressure. We found a linear relationship between the polyhedral volume ratio and the Ф in the bridgmanite with different compositions: VA/VB = –0.049Φ + 5.549. Our results indicate an increased distortion of the Fe10-Al14-Bgm structure with pressure, which might be related to the distortion of A-site Fe2+. The local environmental changes of A-site Fe2+ in bridgmanite could explain previous results on the hyperfine parameters, abnormal lattice thermal conductivity, mean force constant of iron bonds and other physical properties, which in turn provide insights into our understanding on the geophysics and geochemistry of the planet.

Geochemistry & Geophysics↗
DOE OSTI2023

Understanding the Mechanism of Light and Elevated Temperature Induced Degradation of p-type Silicon Solar Cells (Final Report)

Light- and elevated-temperature-induced degradation (LeTID) was first discovered in multicrystalline Si (mc-Si) solar cells and was initially attributed to metal impurities. Later, LeTID was reported in Czochralski (Cz) and float-zone (FZ) Si, and is considered as an important efficiency loss mechanism in p-type passivated emitter rear contact (p-PERC) Cz Si solar cells. LeTID causes ~10% relative and permeant efficiency losses in these cells in warmer climate regions where the module temperature is > 50 °C. Unlike light-induced degradation (LID), which is also observed in p-PERC cells, LeTID is slower and takes weeks to months in the field to saturate. Another difference compared to LID is that regeneration in LeTID proceeds very slowly, and field regeneration could take > 25 years — essentially the life of the module. Unlike B-O defects that are responsible for LID, neither B nor O impurities are directly involved in LeTID. LeTID appears to be unique to p-type Si, and is also observed in Ga-doped Si. Currently, most experimental evidence relates LeTID to the injection of hydrogen present in the dielectric surface passivation layers, such as SiN x and Al 2 O 3 , into the monocrystalline Si (c-Si) bulk during the fast-firing step. The involvement of hydrogen is further strengthened by controlled studies that show that increasing the amount of hydrogen in the dielectric during fast-firing increases the degree of LeTID. Similar to LID, a regeneration process has been discovered for LeTID. Regeneration of LeTID defects occurs when samples are exposed to 2–4 Suns illumination at elevated temperatures of 140–220 °C for 2–15 hr. Given the slower kinetics of LeTID and sample regeneration compared to LID, this poses a challenge for the manufacturing and field reliability of p-PERC cells, which will be the leading photovoltaic technologies over the next decade. Therefore, there is a need to understand LeTID and develop strategies to mitigate this effect. The defect responsible for LeTID has been extensively studied with over 100 publications, but direct spectroscopic evidence of this defect’s structure is lacking. Without an atomistic understanding of the LeTID defect, it is difficult to assess the long-term efficacy of the current industrial mitigation strategies. This, in turn, has implications on energy production for tens of gigawatts of these cells that will be deployed yearly worldwide. Using electron paramagnetic resonance, we identified a defect associated with LeTID with a g-value of 2.006, which we attribute to an Si dangling bond in an extended defect such as a vacancy agglomerate with H possibly within or in close vicinity. These vacancy agglomerates are likely created during the firing process, during which time H atoms are also injected into the bulk from the hydrogenated SiN x dielectric layer. Our atomistic-level insight shows that the LeTID defect can be mitigated by targeted intrinsic defect engineering of the c-Si material through a slower pull rate of the Cz ingot or 1000 °C oxygen ambient processing of the Si wafer to reduce the vacancy concentration. This project was a collaborative effort between the Colorado School of Mines and the National Renewable Energy Laboratory.

14 SOLAR ENERGY↗
DOE OSTI2023

pyletid [SWR 23-40]

A python library to aid in modeling and understanding light- and elevated temperature-induced degradation (LETID) and boron-oxygen light-induced degradation (B-O LID) in silicon solar cells and wafers https://github.com/NREL/PVDegradationTools/blob/main/pvdeg/letid.py https://github.com/NREL/PVDegradationTools/blob/main/pvdeg/collection.py

Karas, Joseph↗
DOE OSTI2021

The EBLM project – VIII. First results for M-dwarf mass, radius, and effective temperature measurements using CHEOPS light curves

ABSTRACT The accuracy of theoretical mass, radius, and effective temperature values for M-dwarf stars is an active topic of debate. Differences between observed and theoretical values have raised the possibility that current theoretical stellar structure and evolution models are inaccurate towards the low-mass end of the main sequence. To explore this issue, we use the CHEOPS satellite to obtain high-precision light curves of eclipsing binaries with low-mass stellar companions. We use these light curves combined with the spectroscopic orbit for the solar-type companion to measure the mass, radius, and effective temperature of the M-dwarf star. Here, we present the analysis of three eclipsing binaries. We use the pycheops data analysis software to fit the observed transit and eclipse events of each system. Two of our systems were also observed by the TESS satellite – we similarly analyse these light curves for comparison. We find consistent results between CHEOPS and TESS, presenting three stellar radii and two stellar effective temperature values of low-mass stellar objects. These initial results from our on-going observing programme with CHEOPS show that we can expect to have ∼24 new mass, radius, and effective temperature measurements for very low-mass stars within the next few years.

Swayne, M. I.↗
DOE OSTI2021

Exploiting timing capabilities of the CHEOPS mission with warm-Jupiter planets

ABSTRACT We present 17 transit light curves of seven known warm-Jupiters observed with the CHaracterising ExOPlanet Satellite (CHEOPS). The light curves have been collected as part of the CHEOPS Guaranteed Time Observation (GTO) program that searches for transit-timing variation (TTV) of warm-Jupiters induced by a possible external perturber to shed light on the evolution path of such planetary systems. We describe the CHEOPS observation process, from the planning to the data analysis. In this work, we focused on the timing performance of CHEOPS, the impact of the sampling of the transit phases, and the improvement we can obtain by combining multiple transits together. We reached the highest precision on the transit time of about 13–16 s for the brightest target (WASP-38, G = 9.2) in our sample. From the combined analysis of multiple transits of fainter targets with G ≥ 11, we obtained a timing precision of ∼2 min. Additional observations with CHEOPS, covering a longer temporal baseline, will further improve the precision on the transit times and will allow us to detect possible TTV signals induced by an external perturber.

Borsato, L. (ORCID:0000000300669268)↗
DOE OSTI2021

Analysis of Early Science observations with the CHaracterising ExOPlanets Satellite ( CHEOPS ) using pycheops

ABSTRACT CHEOPS (CHaracterising ExOPlanet Satellite) is an ESA S-class mission that observes bright stars at high cadence from low-Earth orbit. The main aim of the mission is to characterize exoplanets that transit nearby stars using ultrahigh precision photometry. Here, we report the analysis of transits observed by CHEOPS during its Early Science observing programme for four well-known exoplanets: GJ 436 b, HD 106315 b, HD 97658 b, and GJ 1132 b. The analysis is done using pycheops, an open-source software package we have developed to easily and efficiently analyse CHEOPS light-curve data using state-of-the-art techniques that are fully described herein. We show that the precision of the transit parameters measured using CHEOPS is comparable to that from larger space telescopes such as Spitzer Space Telescope and Kepler. We use the updated planet parameters from our analysis to derive new constraints on the internal structure of these four exoplanets.

Maxted, P. F. L. (ORCID:0000000337941317)↗
DOE OSTI2022

The EBLM project – IX. Five fully convective M-dwarfs, precisely measured with CHEOPS and TESS light curves

ABSTRACT Eclipsing binaries are important benchmark objects to test and calibrate stellar structure and evolution models. This is especially true for binaries with a fully convective M-dwarf component for which direct measurements of these stars’ masses and radii are difficult using other techniques. Within the potential of M-dwarfs to be exoplanet host stars, the accuracy of theoretical predictions of their radius and effective temperature as a function of their mass is an active topic of discussion. Not only the parameters of transiting exoplanets but also the success of future atmospheric characterization relies on accurate theoretical predictions. We present the analysis of five eclipsing binaries with low-mass stellar companions out of a subsample of 23, for which we obtained ultra-high-precision light curves using the CHEOPS satellite. The observation of their primary and secondary eclipses are combined with spectroscopic measurements to precisely model the primary parameters and derive the M-dwarfs mass, radius, surface gravity, and effective temperature estimates using the PYCHEOPS data analysis software. Combining these results to the same set of parameters derived from TESS light curves, we find very good agreement (better than 1 per cent for radius and better than 0.2 per cent for surface gravity). We also analyse the importance of precise orbits from radial velocity measurements and find them to be crucial to derive M-dwarf radii in a regime below 5 per cent accuracy. These results add five valuable data points to the mass–radius diagram of fully convective M-dwarfs.

Sebastian, D. (ORCID:0000000222149258)↗
DOE OSTI2022

Discovery of TOI-1260d and the characterization of the multiplanet system

ABSTRACT We report the discovery of a third planet transiting the star TOI-1260, previously known to host two transiting sub-Neptune planets with orbital periods of 3.127 and 7.493 d, respectively. The nature of the third transiting planet with a 16.6-d orbit is supported by ground-based follow-up observations, including time-series photometry, high-angular resolution images, spectroscopy, and archival imagery. Precise photometric monitoring with CHEOPS allows to improve the constraints on the parameters of the system, improving our knowledge on their composition. The improved radii of TOI-1260b and TOI-1260c are $2.36 \pm 0.06 \rm R_{\oplus }$, $2.82 \pm 0.08 \rm R_{\oplus }$, respectively while the newly discovered third planet has a radius of $3.09 \pm 0.09 \rm R_{\oplus }$. The radius uncertainties are in the range of 3 per cent, allowing a precise interpretation of the interior structure of the three planets. Our planet interior composition model suggests that all three planets in the TOI-1260 system contains some fraction of gas. The innermost planet TOI-1260b has most likely lost all of its primordial hydrogen-dominated envelope. Planets c and d were also likely to have experienced significant loss of atmospheric through escape, but to a lesser extent compared to planet b.

Lam, K. W. F. (ORCID:0000000299106088)↗
DOE OSTI2020

Materials Data on B6O by Materials Project

B6O crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to three equivalent B and one O atom. There is two shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.50 Å. In the second B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.70 Å) and two longer (1.78 Å) B–B bond length. O is bonded in a trigonal planar geometry to three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B8O by Materials Project

B8O crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are sixteen inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the second B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.33 Å. In the third B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.78–1.80 Å. In the seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.80 Å) B–B bond length. In the eighth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.47 Å. In the ninth B site, B is bonded in a 7-coordinate geometry to seven B atoms. All B–B bond lengths are 1.85 Å. In the tenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.81 Å. The B–O bond length is 1.49 Å. In the eleventh B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.79 Å) B–B bond length. The B–O bond length is 1.49 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the thirteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the fifteenth B site, B is bonded in a single-bond geometry to five B and one O atom. The B–O bond length is 1.46 Å. In the sixteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. There are three inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three B atoms. In the second O site, O is bonded in a trigonal planar geometry to three B atoms. In the third O site, O is bonded in a trigonal planar geometry to three B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2O by Materials Project

BBO crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one B sheet oriented in the (0, 0, 1) direction and two BO sheets oriented in the (0, 0, 1) direction. In the B sheet, B is bonded in a trigonal non-coplanar geometry to three equivalent B atoms. All B–B bond lengths are 1.57 Å. In each BO sheet, B is bonded in a trigonal non-coplanar geometry to three equivalent O atoms. All B–O bond lengths are 1.59 Å. O is bonded in a trigonal non-coplanar geometry to three equivalent B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B2O3 by Materials Project

B2O3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.38–1.53 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent B3+ atoms.

36 MATERIALS SCIENCE↗