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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Molecular and biochemical characterization of rice developed through conventional integration of nDart1-0 transposon gene

Mutations, the genetic variations in genomic sequences, play an important role in molecular biology and biotechnology. During DNA replication or meiosis, one of the mutations is transposons or jumping genes. An indigenous transposon nDart1-0 was successfully introduced into local indica cultivar Basmati-370 from transposon-tagged line viz., GR-7895 (japonica genotype) through conventional breeding technique, successive backcrossing. Plants from segregating populationsshowed variegated phenotypes were tagged as BM-37 mutants. Blast analysis of the sequence data revealed that the GTP-binding protein, located on the BAC clone OJ1781_H11 of chromosome 5, contained an insertion of DNA transposon nDart1-0. The nDart1-0 has “A” at position 254 bp, whereas nDart1 homologs have “G”, which efficiently distinguishes nDart1-0 from its homologs. The histological analysis revealed that the chloroplast of mesophyll cells in BM-37 was disrupted with reduction in size of starch granules and higher number of osmophillic plastoglobuli, which resulted in decreased chlorophyll contents and carotenoids, gas exchange parameters (Pn, g, E, Ci), and reduced expression level of genes associated with chlorophyll biosynthesis, photosynthesis and chloroplast development. Along with the rise of GTP protein, the salicylic acid (SA) and gibberellic acid (GA) and antioxidant contents(SOD) and MDA levels significantly enhanced, while, the cytokinins (CK), ascorbate peroxidase (APX), catalase (CAT), total flavanoid contents (TFC) and total phenolic contents (TPC) significantly reduced in BM-37 mutant plants as compared with WT plants. These results support the notion that GTP-binding proteins influence the process underlying chloroplast formation. Therefore, it is anticipated that to combat biotic or abiotic stress conditions, the nDart1-0 tagged mutant (BM-37) of Basmati-370 would be beneficial.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2018

SciPhon : a data analysis software for nuclear resonant inelastic X-ray scattering with applications to Fe, Kr, Sn, Eu and Dy

We present the synchrotron radiation technique of nuclear resonant inelastic X-ray scattering (NRIXS), also known as nuclear resonance vibrational spectroscopy or nuclear inelastic scattering, provides a wealth of information on the vibrational properties of solids. It has found applications in studies of lattice dynamics and elasticity, superconductivity, heme biochemistry, seismology, isotope geochemistry and many other fields. It involves probing the vibrational modes of solids by using the nuclear resonance of Mössbauer isotopes such as 57 Fe, 83 Kr, 119 Sn, 151 Eu and 161 Dy. After data reduction, it provides the partial phonon density of states of the Mössbauer isotope that is investigated, as well as many other derived quantities such as the mean force constant of the chemical bonds and the Debye velocity. The data reduction is, however, not straightforward and involves removal of the elastic peak, normalization and Fourier–Log transformation. Furthermore, some of the quantities derived are highly sensitive to details in the baseline correction. A software package and several novel procedures to streamline and hopefully improve the reduction of the NRIXS data generated at sector 3ID of the Advanced Photon Source have been developed. The graphical user interface software is named SciPhon and runs as a Mathematica package. It is easily portable to other platforms and can be easily adapted for reducing data generated at other beamlines. Several tests and comparisons are presented that demonstrate the usefulness of this software, whose results have already been used in several publications. Here, the SciPhon software is used to reduce Kr, Sn, Eu and Dy NRIXS data, and potential implications for interpreting natural isotopic variations in those systems are discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

TU-EF-204-10: A Preliminary Study Evaluating Calculation Variations of Local Noise Power Spectra for CT Simulation in Radiation Therapy

Purpose: Local noise power spectrum (NPS) properties are significantly affected by calculation variables and CT acquisition and reconstruction parameters, but a thoughtful analysis of these effects is absent. In this study, we performed a complete analysis of the effects of calculation and imaging parameters on the NPS. Methods: The uniformity module of a Catphan phantom was scanned with a Philips Brilliance 64-slice CT simulator using various scanning protocols. Images were reconstructed using both FBP and iDose4 reconstruction algorithms. From these images, local NPS were calculated for regions of interest (ROI) of varying locations and sizes, using four image background removal methods. Additionally, using a predetermined ground truth, NPS calculation accuracy for various calculation parameters was compared for computer simulated ROIs. A complete analysis of the effects of calculation, acquisition, and reconstruction parameters on the NPS was conducted. Results: The local NPS varied with ROI size and image background removal method, particularly at low spatial frequencies. The image subtraction method was the most accurate according to the computer simulation study, and was also the most effective at removing low frequency background components in the acquired data. However, first-order polynomial fitting using residual sum of squares and principle component analysis provided comparable accuracy under certain situations. Similar general trends were observed when comparing the NPS for FBP to that of iDose4 while varying other calculation and scanning parameters. However, while iDose4 reduces the noise magnitude compared to FBP, this reduction is spatial-frequency dependent, further affecting NPS variations at low spatial frequencies. Conclusion: The local NPS varies significantly depending on calculation parameters, image acquisition parameters, and reconstruction techniques. Appropriate local NPS calculation should be performed to capture spatial variations of noise; calculation methodology should be selected with consideration of image reconstruction effects and the desired purpose of CT simulation for radiotherapy tasks.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

SU-F-T-12: Monte Carlo Dosimetry of the 60Co Bebig High Dose Rate Source for Brachytherapy

Purpose: The purpose of this work is to obtain the dosimetry parameters in accordance with the AAPM TG-43U1 formalism with Monte Carlo calculations regarding the BEBIG 60Co high-dose-rate brachytherapy. The geometric design and material details of the source was provided by the manufacturer and was used to define the Monte Carlo geometry. Methods: The dosimetry studies included the calculation of the air kerma strength Sk, collision kerma in water along the transverse axis with an unbounded phantom, dose rate constant and radial dose function. The Monte Carlo code system that was used was EGSnrc with a new cavity code, which is a part of EGS++ that allows calculating the radial dose function around the source. The XCOM photon cross-section library was used. Variance reduction techniques were used to speed up the calculation and to considerably reduce the computer time. To obtain the dose rate distributions of the source in an unbounded liquid water phantom, the source was immersed at the center of a cube phantom of 100 cm3. Results: The obtained dose rate constant for the BEBIG 60Co source was 1.108±0.001 cGyh-1U-1, which is consistent with the values in the literature. The radial dose functions were compared with the values of the consensus data set in the literature, and they are consistent with the published data for this energy range. Conclusion: The dose rate constant is consistent with the results of Granero et al. and Selvam and Bhola within 1%. Dose rate data are compared to GEANT4 and DORZnrc Monte Carlo code. However, the radial dose function is different by up to 10% for the points that are notably near the source on the transversal axis because of the high-energy photons from 60Co, which causes an electronic disequilibrium at the interface between the source capsule and the liquid water for distances up to 1 cm.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1986

multiplex gas chromatography: A novel analytical technique for future planetary studies

Determination of molecular species comprised of the biogenic elements in the atmospheres of planets and moons of the solar system is one the foremost requirements of the exobiologist studying chemical evolution and the origin of life. Multiplex chromatography is a technique where many samples are pseudo-randomly introduced to the chromatograph without regard to elution of preceding components. The resulting data are then reduced using mathematical techniques such as cross correlation or Fourier Transforms. To demonstrate the utility of this technique for future solar system exploration, chemical modulators were developed. Several advantages were realized from this technique in combination with these modulators: improvement in detection limits of several orders of magnitude, improvement in the analysis of complex mixtures by selectively modulating some of the components present in the sample, increase in the number of analyses that can be conducted in a given period of time, and reduction in the amount of expendables needed to run an analysis. In order to apply this technique in a real application, methane in ambient air was monitored continuously over a period of one week. By using ambient air as its own carrier all expendables beyond power were eliminated.

Valentin, J. R.↗
DOE OSTI2020

Automated Vehicle Detection in a Nuclear Facility Using Low-Frequency Acoustic Sensors

This article presents an analysis of the method of construction and results for a classifier intended to identify vehicles using low-frequency acoustic data collected by a dis-tributed sensor network. This data is collected as part of a venture intended to explore data analytics and multisensor fusion techniques for the monitoring of activities at a test bed nuclear facility located at Oak Ridge National Laboratory in Oak Ridge, Tennessee. We describe the associated target signature and design a classifier based on a multilayer perceptron, followed by an analysis of its results. We discuss how overall accuracy is not the only consideration in constructing this classifier, and how for this application, it is actually desirable to operate at a lower level of accuracy in exchange for a reduction in the false alarm rate, as well as how this relates to the actual deployment of the classifier in practical use.

46 - INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AN↗
NASA NTRS2002

Spectral Re-Growth Reduction for CCSDS 8-D 8-PSK TCM

This report presents a study on the CCSDS recommended 8-dimensional 8 PSK Trellis Coded Modulation (TCM) scheme. The important steps of the CCSDS scheme include: conversion of serial data into parallel form, differential encoding, convolutional encoding, constellation mapping, and filtering the 8-PSK symbols using the square root raised cosine (SRRC) pulses. The last step, namely the filtering of the 8 PSK symbols using SRRC pulses, significantly affects the bandwidth of the signal. If a nonlinear power amplifier is used, the SRRC filtered signal creates spectral regrowth. The purpose of this report is to investigate a technique, called the smooth phase interpolated keying (SPIK), that can provide an alternative to SRRC filtering so that good spectral as well as power efficiencies can be obtained with the CCSDS encoder. The results of this study show that the CCSDS encoder does not affect the spectral shape of the SRRC filtered signal or the SPIK signal. When a nonlinear traveling wave tube amplifier (TWTA) is used, the spectral performance of the SRRC signal degrades significantly while the spectral performance of SPIK remains unaffected. The degrading effect of a nonlinear solid state power amplifier (SSPA) on SRRC is found to be less than that due to a nonlinear TWTA. However, in both cases, the spectral performance of the SRRC modulated signal is worse than that of the SPIK signal. The bit error rate (BER) performance of the SRRC signal in a linear amplifier environment is about 2.5 dB better than that of the SPIK signal when both the receivers use algorithms of similar complexity. In a nonlinear TWTA environment, the SRRC signal requires accurate phase tracking since the TWTA introduces additional phase distortion. This problem does not arise with SPIK signal due to its constant envelope property. When a nonlinear amplifier is used, the SRRC method loses nearly 1 dB in the bit error rate performance. The SPIK signal does not lose any performance. Thus the performance gap between SRRC and SPIK reduces. The BER performance of SPIK can be improved even further by using a more optimal receiver. A similar optimal receiver for SRRC is quite complex since the amplifier distorts the pulse shape. However, this requires further investigation and is not covered in this report.

Borah, Deva K.↗
DOE OSTI2023

Accelerating Markov Chain Monte Carlo sampling with diffusion models

Global fits of physics models require efficient methods for exploring high-dimensional and/or multimodal posterior functions. We introduce a novel method for accelerating Markov Chain Monte Carlo (MCMC) sampling by pairing a Metropolis-Hastings algorithm with a diffusion model that can draw global samples with the aim of approximating the posterior. We briefly review diffusion models in the context of image synthesis before providing a streamlined diffusion model tailored towards low-dimensional data arrays. We then present our adapted Metropolis-Hastings algorithm which combines local proposals with global proposals taken from a diffusion model that is regularly trained on the samples produced during the MCMC run. Our approach leads to a significant reduction in the number of likelihood evaluations required to obtain an accurate representation of the Bayesian posterior across several analytic functions, as well as for a physical example based on a global fit of parton distribution functions. Our method is extensible to other MCMC techniques, and we briefly compare our method to similar approaches based on normalising flows. A code implementation can be found at https://github.com/NickHunt-Smith/MCMC-diffusion.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1988

Evaluation of a flexible wall testing technique to minimize wall interferences in the NASA Langley 0.3-m Transonic Cryogenic Tunnel

Free air simulations in conventional transonic wind tunnels require improvement which adaptive wall testing techniques can provide primarily by minimizing wall interferences. In addition, these techniques offer other substantial advantages such as increased Reynolds number capability and a reduction in tunnel drive power. The combination of an adaptive wall test section with a continuous flow cryogenic wind tunnel is unique. The test section has four solid walls with two flexible walls mounted between rigid sidewalls. This modification of an existing major facility stresses the practicalities of the testing technique. These practicalities were evaluated in terms of flexible wall test section design and operation. Increased hardware and operating complexity of the new test section is offset by a significant improvement in real-time data accuracy in two-dimensional testing. Validation testing has expanded the experience with flexible walled test sections into the realms of flight Reynolds numbers and high lift. Data accuracy has been assessed with regard to test section geometry and operating tolerances. The successful evaluation of the testing technique in two-dimensional testing has proved that a production type operation is possible, with suitable control system and test section design. The 0.3-m Transonic Cryogenic Tunnel with an adaptive wall test section currently represents the most advanced two-dimensional facility anywhere.

Wolf, Stephen W. D.↗
NASA NTRS1993

System identification and model reduction using modulating function techniques

Weighted least squares (WLS) and adaptive weighted least squares (AWLS) algorithms are initiated for continuous-time system identification using Fourier type modulating function techniques. Two stochastic signal models are examined using the mean square properties of the stochastic calculus: an equation error signal model with white noise residuals, and a more realistic white measurement noise signal model. The covariance matrices in each model are shown to be banded and sparse, and a joint likelihood cost function is developed which links the real and imaginary parts of the modulated quantities. The superior performance of above algorithms is demonstrated by comparing them with the LS/MFT and popular predicting error method (PEM) through 200 Monte Carlo simulations. A model reduction problem is formulated with the AWLS/MFT algorithm, and comparisons are made via six examples with a variety of model reduction techniques, including the well-known balanced realization method. Here the AWLS/MFT algorithm manifests higher accuracy in almost all cases, and exhibits its unique flexibility and versatility. Armed with this model reduction, the AWLS/MFT algorithm is extended into MIMO transfer function system identification problems. The impact due to the discrepancy in bandwidths and gains among subsystem is explored through five examples. Finally, as a comprehensive application, the stability derivatives of the longitudinal and lateral dynamics of an F-18 aircraft are identified using physical flight data provided by NASA. A pole-constrained SIMO and MIMO AWLS/MFT algorithm is devised and analyzed. Monte Carlo simulations illustrate its high-noise rejecting properties. Utilizing the flight data, comparisons among different MFT algorithms are tabulated and the AWLS is found to be strongly favored in almost all facets.

Shen, Yan↗
DOE OSTI2020

A Dynamic Reduction Network for Point Clouds

Classifying whole images is a classic problem in machine learning, and graph neural networks are a powerful methodology to learn highly irregular geometries. It is often the case that certain parts of a point cloud are more important than others when determining overall classification. On graph structures this started by pooling information at the end of convolutional filters, and has evolved to a variety of staged pooling techniques on static graphs. In this paper, a dynamic graph formulation of pooling is introduced that removes the need for predetermined graph structure. It achieves this by dynamically learning the most important relationships between data via an intermediate clustering. The network architecture yields interesting results considering representation size and efficiency. It also adapts easily to a large number of tasks from image classification to energy regression in high energy particle physics.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS2019

Measured and Simulated Acoustic Signature of a Full-Scale Aircraft with Airframe Noise Reduction Technology Installed

Microphone phased-array and pole-mounted microphone data gathered during the NASA Acoustics Research Measurements flight tests were used to benchmark results from companion full-scale aeroacoustics simulations. Conducted with the lattice Boltzmann solver PowerFLOW®, the simulations predicted the acoustic behavior of various tested aircraft configurations. Emphasis was placed on those flown during the third flight test - a Fowler flap-equipped Gulfstream G-III with and without noise abatement technology on the main landing gear. Direct comparisons between experimental and synthetic microphone phasedarray data were achieved by applying the same processing and deconvolution technique to both sets of data. To extend the validation of the computations to the metric used for noise certification, the Effective Perceived Noise Level, a high-fidelity digital model of the nose landing gear, which was excluded from earlier computations, was developed and integrated into the G-III aircraft geometry. The acoustic study presented here demonstrates that the simulated beamform maps and corresponding integrated farfield spectra accurately predict the locations and strengths of the prominent airframe noise sources present on the G-III aircraft.

Khorrami, Mehdi R.↗
DOE OSTI2016

SU-G-206-15: Effects of Dose Reduction On Emphysema Score

Purpose: The purpose of this study was to investigate the effects of reducing radiation dose levels on emphysema scores from lung cancer screening CT exams. Methods: 52 cases were selected from the National Lung Screening Trial (NLST) patients for which we had both the image series and the raw CT data. All scans were acquired with fixed effective mAs (25 for standard-sized patients, 40 for large patients) on a 64-slice scanner (Sensation 64, Siemens Healthcare) using 120kV, 64×0.6mm collimation and pitch 1.0. All images were reconstructed with 1mm slice thickness, B50 kernel. Based on a previously-published technique, we added noise to the raw data to simulate reduced-dose versions at 50% and 25% of the original dose (approximately 1.0- and 0.5-mGy CTDIvol). Lung segmentations were obtained via region growing from manual seed point at a threshold of 600HU followed by manual removal of trachea and major airways. Lung segmentations were only performed on original dose scans, and mapped to simulated reduced-dose scans. Emphysema scores based on relative area of lung with attenuation values lower than −950HU (RA950) were computed for all cases. Results: Average RA950 of all 50 cases were 31.6 (±5.5), 32.5 (±4.9) and 32.8 (±4.6) for 100%, 50% and 25% dose level respectively. The average absolute difference in RA950 between simulated and original dose scans were 1.0 (±0.7) and 1.4 (±1.1) for 50% and 25% dose level respectively. Conclusion: RA950 is relatively robust to dose level, with a difference of no more than 5 from the original dose scans. The average RA950 of this population was high for a two reasons: This was a high risk population of patients with substantial smoking history; The use of B50 kernel, which may be biased towards high emphysema scores. Further exploration with smoother kernels will be conducted in the future. Institutional research agreement, Siemens Healthcare; Past recipient, research grant support, Siemens Healthcare; Consultant, Toshiba America Medical Systems; Consultant, Samsung Electronics; NIH grant support from U01 CA181156.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

Statistical learning for predicting density–matrix-based electron dynamics

In this study, we consider the problem of learning density-dependent molecular Hamiltonian matrices from time series of electron density matrices, all in the context of Hartree–Fock theory. Prior work developed a solution to this problem for small molecular systems with density and Hamiltonian matrices of size at most 6 × 6. Here, using a battery of techniques, we scale prior methods to larger molecular systems with, for example, 29 × 29 matrices. This includes systems that either have more electrons or are expressed in large basis sets such as 6-311++G**. Scaling the method to larger systems enhances its relevance for realistic applications in chemistry and physics. To achieve this scaling, we apply dimensionality reduction, ridge regression and analytic computation of Hessians. Through the combination of these techniques, we are able to learn Hamiltonians by minimizing an objective function that encodes local propagation error. Importantly, these learned Hamiltonians can then be used to predict electron dynamics for thousands of steps: When we use our learned Hamiltonians to numerically solve the time-dependent Hartree–Fock equation, we obtain predicted dynamics that are in close quantitative agreement with ground truth dynamics. This includes field-off trajectories similar to the training data and field-on trajectories outside of the training data.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2025

Radical Treatment of Haloacetonitriles in Aqueous Systems: A Kinetic Study

Haloacetonitriles (HANs) are important drinking water disinfection byproducts formed through the chlorination and chloramination of amino acids. Although HAN concentrations in treated water are usually lower than trihalomethanes, they are still of major concern due to their higher cyto- and genotoxicity. HANs undergo chemical transformations by hydrolysis on the hour to week time scales; however, for possible direct water reuse situations, their active removal using advanced oxidation/reduction processes (AO/RPs) may be required. We report here our systematic kinetic study of the four major AO/RP radiolysis species, oxidizing hydroxyl (·OH) and sulfate (SO 4 −· ) radicals and reducing hydrated electron (e aq − ) and hydrogen atoms (H · ) with five HANs (mono-, di-, and trichloroacetonitriles and mono- and dibromoacetonitriles) in water measured using electron pulse radiolysis techniques. At ambient temperatures and pH 1−7, significant reactivity was found for e aq − ( k = (1−5) × 10 10 M −1 s −1 ) and H · atoms ( k = (1 − 40 × 10 7 M −1 s −1 ), but only minimal oxidation by ·OH ( k = (0.6−10) × 10 7 M −1 s −1 ) and SO 4 −· ( k = (0.2−4) × 10 6 M −1 s −1 ) occurred. These data suggest that the large-scale AO/RP treatment of these contaminants will be effective for deaerated reducing systems, where the reductive electron-induced degradation of HANs will occur.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Thermal conductivity evaluation of ion irradiated Si 3 N 4 and ZrN ceramics using spatial domain thermoreflectance

Nitride ceramics have been investigated for different applications in the nuclear industry, such as space nuclear power, fusion reactor diagnostics and plasma heating, inert matrix fuels, and accident tolerant fuels. Although thermal conductivity remains one of the most important properties to track following irradiation, traditional techniques such as laser flash and xenon flash are limited to bulk sample characterization, which requires lengthy and cost-consuming neutron irradiation. This work used spatial domain thermoreflectance (SDTR) for the micrometer-scale measurement of thermal conductivity in 15 MeV Ni ion-irradiated silicon nitride and zirconium nitride from 1 to 50 dpa and 300 to 700 °C. Here, the SDTR-measured unirradiated thermal conductivity was found to be consistent with the published data on bulk samples. Electrically conductive ZrN exhibits modest reduction after irradiation which is minimal at the highest irradiation temperatures. In electrically insulating Si 3 N 4 , the reduction is more significant and unlike ZrN, the reduction remains significant even at a higher irradiation temperature. The thermal resistance evolution following irradiation was compared with lattice swelling, which was determined using grazing incidence x-ray diffraction, and radiation-induced defects were observed using transmission electron microscopy. A saturation value was observed between 15 and 50 dpa for thermal conductivity degradation in both nitride ceramics and a direct correlation with high-temperature defect recombination was observed, as well as the potential presence of additional carrier scattering mechanisms.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Metagenomic Methods for Addressing NASA's Planetary Protection Policy Requirements on Future Missions: A Workshop Report

Molecular biology methods and technologies have advanced substantially over the past decade. These new molecular methods should be incorporated among the standard tools of planetary protection (PP) and could be validated for incorporation by 2026. To address the feasibility of applying modern molecular techniques to such an application, NASA conducted a technology workshop with private industry partners, academics, and government agency stakeholders, along with NASA staff and contractors. The technical discussions and presentations of the Multi-Mission Metagenomics Technology Development Workshop focused on modernizing and supplementing the current PP assays. The goals of the workshop were to assess the state of metagenomics and other advanced molecular techniques in the context of providing a validated framework to supplement the bacterial endospore-based NASA Standard Assay and to identify knowledge and technology gaps. In particular, workshop participants were tasked with discussing metagenomics as a stand-alone technology to provide rapid and comprehensive analysis of total nucleic acids and viable microorganisms on spacecraft surfaces, thereby allowing for the development of tailored and cost-effective microbial reduction plans for each hardware item on a spacecraft. Workshop participants recommended metagenomics approaches as the only data source that can adequately feed into quantitative microbial risk assessment models for evaluating the risk of forward (exploring extraterrestrial planet) and back (Earth harmful biological) contamination. Participants were unanimous that a metagenomics workflow, in tandem with rapid targeted quantitative (digital) PCR, represents a revolutionary advance over existing methods for the assessment of microbial bioburden on spacecraft surfaces. The workshop highlighted low biomass sampling, reagent contamination, and inconsistent bioinformatics data analysis as key areas for technology development. Finally, it was concluded that implementing metagenomics as an additional workflow for addressing concerns of NASA's robotic mission will represent a dramatic improvement in technology advancement for PP and will benefit future missions where mission success is affected by backward and forward contamination.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2022

Data-driven approach to parameterize SCAN + U for an accurate description of 3 d transition metal oxide thermochemistry

Semilocal density-functional theory (DFT) methods exhibit significant errors for the phase diagrams of transition-metal oxides that are caused by an incorrect description of molecular oxygen and the large self-interaction error in materials with strongly localized electronic orbitals. Empirical and semiempirical corrections based on the DFT + U method can reduce these errors, but the parameterization and validation of the correction terms remains an on-going challenge. Here we develop a systematic methodology to determine the parameters and to statistically assess the results by considering interlinked thermochemical data across a set of transition metal compounds. We consider three interconnected levels of correction terms: (1) a constant oxygen binding correction, (2) Hubbard-U correction, and (3) DFT/DFT + U compatibility correction. The parameterization is expressed as a unified optimization problem. We demonstrate this approach for 3d transition metal oxides, considering a target set of binary and ternary oxides. With a total of 37 measured formation enthalpies taken from the literature, the dataset is augmented by the reaction energies of 1710 unique reactions that were derived from the formation energies by systematic enumeration. To ensure a balanced dataset across the available data, the reactions were grouped by their similarity using clustering and suitably weighted. The parameterization is validated using leave-one-out cross validation (CV), a standard technique for the validation of statistical models. We apply the methodology to the strongly constrained and appropriately normed (SCAN) density functional. Based on the CV score, the error of binary (ternary) oxide formation energies is reduced by 40% (75%) to 0.10 (0.03) eV/atom. A simplified correction scheme that does not involve SCAN/SCAN + U compatibility terms still achieves an error reduction of 30% (25%). The method and tools demonstrated here can be applied to other classes of materials or to parameterize the corrections to optimize DFT + U performance for other target physical properties.

36 MATERIALS SCIENCE↗