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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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All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Predicting Cell Death and Mutation Frequency for a Wide Spectrum of LET by Assuming DNA Break Clustering Inside Repair Domains

The high relative biological effectiveness (RBE) of high charged and energy (HZE) particles for cell death, DNA mutations and cancer remain based on experimental data. In this work, we propose that the existence of DNA repair domains is sufficient to predict both cell death and mutation frequencies for any LET by only taking into account experimental data from low-LET, offering one mechanism for RBE across LET. We hypothesize that whenever multiple DNA double-strand breaks (DSBs) are generated within the same DNA repair domain, DSBs are actively regrouped for more efficient repair [1]. This hypothesis has been supported by the low-LET sublinear dose response observed at doses greater than ~1Gy for 53BP1 radiation-induced foci (RIF) reflecting increasing DSB/RIF with dose [2]. Previously, we modeled radiation-induced cell death of human breast cells by first inferring the size of these domains from the dose dependence of low-LET RIF, and by associating a lethality factor to the number of pairs of DSBs in each RIF [1]. In this work, we first integrate the new NASA computer models RITCARD (Relativistic Ion Tracks, Chromosome Aberrations, Repair, and Damage) [3] and BDSTracks (Biological Damage by Stochastic Tracks) for a more accurate microdosimetry and a better model of the nuclear organization to predict the location of DSBs. A large array of particles and energy are simulated, covering more than three orders of magnitude for LET (~1-1000 keV/µm). Next, we extend our previous model to predict mutation frequencies by assuming that clustered DSBs increase mutation probability, which is formalized by the mutation frequency being linearly dependent on both the number of DSBs and the number of pairs of DSBs inside individual RIF. Linear coefficients are estimated so that simulations predict accurately mutation frequencies observed in Chinese hamster cells exposed to low-LET. Keeping these coefficients unchanged, we then predict mutation frequencies induced by HZE by simulating DSBs and obtain RBEs for mutations and cell death following the expected experimental bell shape for LET dependence. We also observe an orientation effect that needs to be confirmed, showing different RBE depending on the angle of the HZE beam hitting the main axis of the cell.

Plante, Ianik↗
NASA NTRS2020

Jet Noise Prediction Comparisons with Scale Model Tests and Learjet Flyover Data

Recent interest in commercial supersonic flight has highlighted the need to accurately predict Effective Perceived Noise Levels (EPNL) for aircraft and, since the dominant noise source at takeoff will likely be jet noise, specifically jet noise contributions. The current study compares predictions from historical jet-noise models within NASA’s Aircraft Noise Prediction Program and scale-model data to measurements made in a Learjet 25 flight test. The noise levels from the predictions and scale-model data were below those for the flight data by 2.5 – 3.5, 1 – 2, and 3 – 5 EPNdB for the SAE model, the Stone Jet model, and the scale-model data, respectively. Tones and broadband haystacks were identified in the flight spectra that are not associated with jet noise which increased the flight EPNL by at least 0.5 EPNdB over that computed from spectra with the tones and haystacks removed. The study highlights the need for accurate exhaust temperature measurements, aircraft flight position information, and averaging data across a line of microphones in flight tests. For example, a 100° F to 200° F difference in jet exhaust temperature is enough to explain the differences between flight, model scale, and prediction comparisons.

Henderson, Brenda↗
NASA NTRS2019

Increasing Pilot’s Understanding of Future Automation State – an Evaluation of an Automation State and Trajectory Prediction System

A pilot in the loop flight simulation study was conducted at NASA Langley Research Center to evaluate a trajectory prediction system. The trajectory prediction system computes a five-minute prediction of the lateral and vertical path of the aircraft given the current and intent state of the automation. The prediction is shown as a graphical representation so the pilots can form an accurate mental model of the future state. Otherwise, many automation changes and triggers are hidden from the flight crew or need to be consolidated to understand if a change will occur and the exact timing of the change. Varying dynamic conditions like deceleration can obscure the future trajectory and the ability to meet constraints, especially in the vertical dimension. Current flight deck indications of flight path assume constant conditions and do not adequately support the flight crew to make correct judgments regarding constraints. The study was conducted using ten commercial airline crews from multiple airlines, paired by airline to minimize procedural effects. Scenarios spanned a range of conditions that provided evaluation in a realistic environment with complex traffic and weather conditions. In particular, scenarios probed automation state and loss of state awareness. The technology was evaluated and contrasted with current state-of-the-art flight deck capabilities modeled from the Boeing 787. Objective and subjective data were collected from aircraft parameters, questionnaires, audio/video recordings, head/eye tracking data, and observations. This paper details findings about the trajectory prediction system including recommendations about further study.

Etherington, Timothy J.↗
NASA NTRSDate not supplied

Predicting Quadcopter Noise With The Lattice-Boltzmann Method

From small delivery Unmanned Aircraft Systems (UAS) to short-haul building-to-building aircraft, urban air mobility is gaining traction as a new approach to tackle the problem of transportation in densely populated areas. NASA’s vision for vertical lift vehicles is to capitalize on and improve unique capabilities to greatly benefit the United States’ growing civil flight requirements. This vision is embodied in the Revolutionary Vertical Lift Technology (RVLT)project [1]. Beyond safety, one of the chief concerns of communities where drones are becoming more popular is the noise they generate. Noise will undoubtedly be one of the major obstacles to public acceptance of any new urban air mobility technology. The ability to predict the acoustics of new conceptual aircraft with multiple rotors and complex fuselages is critical to enable the creation of quieter designs. The objective of this research is to build up a better physical understanding of the noise generated by a typical quadcopter drone and what it takes to predict it from first principles using computational fluid dynamics (CFD) with the Lattice-Boltzmann method (LBM). The specific goals are to establish best practices to predict multi-rotor and vehicle interaction noise with LBM, validate these predictions by comparing to wind tunnel measurements, and assess the computational cost necessary to obtain accurate predictions.

Francois Cadieux↗
NASA NTRS2020

Ellicott City Disasters II - Building a Real-Time Predictive Flood Model for Improving Early Warning Systems in Ellicott City, Maryland

As flood events in the United States grow in frequency and intensity, the uses of applied remote sensing analyses are increasingly necessary for effective flood monitoring and warning systems. The NASA DEVELOP Ellicott City Disasters III project investigated the use of machine learning for applications in flood risk detection to support the improvement of early warning systems in Ellicott City, Maryland. To strengthen the efforts of the Howard County Office of Emergency Management (OEM) in building a more robust flood monitoring system, this term built on the predictive capability of the long-short term memory (LSTM) model created by the second term of this DEVELOP project to create a Sequentially Trained Real-time EstimAted Model (STREAM). Enhancements to the model included the integration of both real-time and predicted weather products from the National Weather Service to increase predictive capacity. These weather products were supplemented by stream gauge data from the OEM as well as real-time radar products. The resultant flood risk model was trained to evaluate input variables and predict stage height in Ellicott City in real time. The model, upgraded to predict stage height up to 8 hours in advance, was incorporated into an online dashboard in a user-friendly interface. The project demonstrated the potential for integration of open data and NASA Earth observations into a flood risk forecasting tool capable of informing real-time decision-making.

Erika Munshi↗
NASA NTRS2020

Machine Learning-Based Predictive Analytics for Aircraft Engine Conceptual Design

Big data and artificial intelligence/machine learning are transforming the global business environment. Data is now the most valuable asset for enterprises in every industry. Companies are using data-driven insights for competitive advantage. With that, the adoption of machine learning-based data analytics is rapidly taking hold across various industries, producing autonomous systems that support human decision-making. This work explored the application of machine learning to aircraft engine conceptual design. Supervised machine-learning algorithms for regression and classification were employed to study patterns in an existing, open-source database of production and research turbofan engines, and resulting in predictive analytics for use in predicting performance of new turbofan designs. Specifically, the author developed machine learning-based analytics to predict cruise thrust specific fuel consumption (TSFC) and core sizes of high-efficiency turbofan engines, using engine design parameters as the input. The predictive analytics were trained and deployed in Keras, an open-source neural networks application program interface (API) written in Python, with Google’s TensorFlow (an open source library for numerical computation) serving as the backend engine. The promising results of the predictive analytics show that machine-learning techniques merit further exploration for application in aircraft engine conceptual design.

deep-learning↗
NASA NTRSDate not supplied

Jet Noise Prediction for Chevron Nozzle Flows with Wall-Modeled Large-Eddy Simulation

This paper presents results from ongoing research on jet noise prediction with wall-modeled large eddy simulations (WMLES) performed with the LAVA computational framework. In particular the focus of this study is on mixing enhancements from a single stream chevron nozzle at Reynolds number of 1×10(exp 6). Although the concept of chevron nozzles to reduce jet noise is not new, our understanding of its impact on the overall noise is still not well understood. As a first step towards predicting noise reduction due to mixing enhancement concepts from first principles with WMLES, we simulate the noise generated by a single stream chevron nozzle SMC001 as well as its equivalent axisymmetric round jet nozzle SMC000. Detailed comparisons are made with a dedicated experiment conducted at NASA’s Glenn Research Center and good agreement was achieved. Two different approaches to introduce a turbulent boundary layer were compared but show no major impact on the results. This is especially important given future work were multi-stream nozzles are considered and extended costs of resolving the internal BL would have a bigger cost impact. A permeable Ffowcs Williams Hawkings (FWH) surface enclosing the jet is used to predict far-field noise from the simulated flow-field and excellent comparison to microphone array measurements is achieved within the resolved frequency band. Sensitivity of far-field noise predictions to grid resolution is systematically documented. Near-field comparisons to PIV data shows great agreement for both velocity and normal stresses, however a systematic TKE overshoot at the nozzle exit is seen in the shear-layer. The paper shows a cost reduction of an order of magnitude compared to an earlier study of this configuration due to algorithmic and software improvements and demonstrates that WMLES can be used as a cost-competitive approach for jet noise predictions.

CST↗
NASA NTRS2021

Predicting near-saturated hydraulic conductivity in urban soils

Pedotransfer functions (PTFs) provide point predictions of soil hydraulic properties from more readily measured soil characteristics, yet uncertainties and biases in measurement methods, sampling distributions, and boundary conditions can limit accuracy when estimating near-saturated hydraulic conductivity (K(n)). These limitations may be particularly problematic in understudied urban landscapes that often contain altered hydraulic properties. To better treat deficiencies in PTF performance, we addressed three objectives, which were to: 1) develop PTFs to predict urban K(n), 2) assess bulk density and coarse fragments as explanatory variables; and 3) evaluate the predictive capability of these PTFs by comparing their output to measured hydraulic conductivity values from three other studies of urban soil hydraulics. We used artificial neural networks (ANN) and random forest (RF) approaches to predict urban K(n), with the training dataset including 307 tension infiltrometer tests and other measurements drawn from urban soil assessments in 11 U.S. cities. The PTFs utilized a hierarchy of inputs, starting with percentage sand, silt, clay, and then adding percentage coarse fragments and bulk density. The ANN models performed similar to the RF models, and all models exhibited similar or better predictive performance as models results collected from published articles. The inclusion of bulk density or coarse fragments did not improve accuracy over soil texture alone. Possible reasons for this result include low correlation between K(n) and bulk density and the exclusion of large voids during flow measurements with tension infiltrometers. The models have been made available as an open-source software package to encourage adoption by users working in urban systems.

Jinshi Jian↗
NASA NTRS2020

Neural Network Reflectance Prediction Model for Both Open Ocean and Coastal Waters

Remote sensing of global ocean color is a valuable tool for understanding the ecology and biogeochemistry of the worlds oceans, and provides critical input to our knowledge of the global carbon cycle and the impacts of climate change. Ocean polarized reflectance contains information about the constituents of the upper ocean euphotic zone, such as colored dissolved organic matter (CDOM), sediments, phytoplankton, and pollutants. In order to retrieve the information on these constituents, remote sensing algorithms typically rely on radiative transfer models to interpret water color or remote-sensing reflectance; however, this can be resource-prohibitive for operational use due to the extensive CPU time involved in radiative transfer solutions. In this work, we report a fast model based on machine learning techniques, called Neural Network Reflectance Prediction Model (NNRPM), which can be used to predict ocean bidirectional polarized reflectance given inherent optical properties of ocean waters. This supervised model is trained using a large volume of data derived from radiative transfer simulations for coupled atmosphere and ocean systems using the successive order of scattering technique (SOS-CAOS). The performance of the model is validated against another large independent test dataset generated from SOS-CAOS. The model is able to predict both polarized and unpolarized reflectances with an absolute error (AE) less than 0.004 for 99% of test cases. We have also shown that the degree of linear polarization (DoLP) for unpolarized incident light can be predicted with an AE less than 0.002 for 99% of test cases. In general, the simulation time of SOS-CAOS depends on optical depth, and required accuracy. When comparing the average speeds of the NNRPM against the SOS-CAOS model for the same parameters, we see that the NNRPM is able to predict the Ocean BRDF 6000 times faster than SOS-CAOS. Both ultraviolet and visible wavelengths are included in the model to help differentiate between dissolved organic material and chlorophyll in the study of the open ocean and the coastal zone. The incorporation of this model into the retrieval algorithm will make the retrieval process more efficient, and thus applicable for operational use with global satellite observations.

radiative transfer↗
NASA NTRS2021

Machine Learning the COSMO Model for Predicting Thermodynamics of Electrolyte Mixtures

Bottom-up design of electrolyte mixtures for battery systems requires predicting macro thermodynamic properties from molecular constituents. For instance, molten salt electrolyte batteries require conditions far above room temperature to operate. Therefore, discovering mixtures with increasingly lower eutectic melting points is desirable. A model that can approximate chemical activity is a valuable tool to search through the vast compositional design space. Machine learning can predict properties of materials such as vibrational free energies, electronic energy gaps, and thermal conductivities. Moreover, they can learn physical models such as interatomic potentials. The COSMO-SAC model uses theory and empirical parameterization to predict liquid-vapor and liquid-solid properties using first-principles calculations. However, obtaining activity coefficients required for parameterizing the COSMO-SAC model is costly and limited to a select chemical space. In this work, we explored if machine learning methods could improve the COSMO-SAC model and bridge density functional theory calculations to liquid phase thermodynamic properties. Our data-driven approach uses existing databases for sigma-profiles of organic solvents and reconciles their methodological differences via ensemble averaging. First, an optimal machine learning model is constructed for each dataset. Our machine learning algorithms use the sigma-profile as an input feature to predict binary mixtures' activity coefficients using multi-output regression. Each dataset uses different choices of functionals, methods, and basis sets. Therefore, our ensemble model attempts to predict corrected activity coefficients given the combination of all the model outputs. The activity coefficients used for training are generated using the COSMO-SAC model. This approach enables the extraction of meaningful information from the existing datasets to improve the COSMO-SAC model for obtaining thermodynamic properties of electrolyte mixtures. With the liquid phase activities, we can identify electrolyte mixtures that meet desired phase equilibria conditions.

Thermodynamics↗
NASA NTRSDate not supplied

Numerical Prediction of Heat Transfer Coefficients during Xenon Tank Fill in Microgravity

NASA’s Gateway will serve as an orbital outpost to enable sustained human lunar exploration and facilitate access to destinations beyond the Moon. To maintain sustainable deep space missions, on-orbit propellant transfer and refueling must be realized. One of Gateway’s critical components, the Power and Propulsion Element (PPE), will use solar electric propulsion to perform attitude control maneuvers and orbit transfers. Xenon will be used as the propellant for the PPE and stored in a composite overwrapped pressure vessel (COPV). During the propellant refueling process, xenon will compress causing the fluid and tank walls to warm. There is concern that the bond between the tank liner and composite may degrade at elevated temperatures, along with the possibility of the tank exceeding design pressure. While on-orbit testing is being proposed, numerical models are being used to predict the thermal response and reduce risk during a refueling operation in microgravity where natural convection is diminished. Accurate numerical models may be used to inform decisions for follow-on testing, or design and operation of refueling architectures. Challenges of modeling xenon tank fill in microgravity include non-ideal gas behavior, operating near the fluid’s critical point, and lack of experimental flight data. This study presents a computational fluid dynamics (CFD) model with conjugate heat transfer that is used to predict averaged heat transfer coefficients during tank filling. At the anticipated injection flow rates, the CFD results showed that forced convection dominates in microgravity. Initial results from a multi-node Thermal Desktop model that assumed a purely conducting fluid (Nu=1) over-predicted the CFD fluid temperature and pressure, while a similar model allowing for natural convection under-predicted. The heat transfer coefficients predicted by CFD were implemented into the multi-node model, and the COPV thermal response from the two computational approaches were compared with good agreement.

Heat Transfer↗
NASA NTRS2022

Identification of Best Practices for Predicting Inlet Performance Using FUN3D Part 2: Installed Inlets.

A series of studies were performed to assess the impacts of boundary condition type and placement, grid refinement, and modeling parameters such as turbulence model and flux limiter on the predicted inlet performance for installed inlet configurations using the FUN3D flow solver. Two configurations were considered for the study; a wall-mounted Boundary Layer Ingestion (BLI) inlet and the C607 propulsion model tested in the 8x6 Supersonic Wind Tunnel at the NASA Glenn Research Center. The results of the studies were to be used to recommend best practices, as well as to assess the accuracy of FUN3D for inlet predictions. The results of BLI inlet stud-ies showed a minimal impact of grid refinement on the predicted inlet performance for a constant mass flow rate through the inlet. For the C607 propulsion model, the results showed that while the FUN3D predictions at the Aerodynamic Inter-face Plane (AIP) qualitatively agree with the experimental data, FUN3D showed a tendency to overpredict the circumferential distortion metric (IDCmax) and un-derpredict both the radial distortion metric (IDRmax) and the pressure recovery at the AIP (PRAIP ), with the differences between FUN3D and the experimental data increasing with increasing grid refinement and Mach number. Additionally, the outflow boundary location studies performed for both geometries showed that the solution at the AIP was not significantly impacted by the outflow boundary location as long as it was not placed at the location of the AIP. The modeling parameter studies did not indicate a path forward for improved predictions for either inlet con-figuration. Finally, comparisons between the mass flow plug and outflow geometry versions of the C607 propulsion model illustrated favorable agreement, which indi-cates that the differences observed are not caused by the outflow boundary model for this problem. This problem poses significant challenges to Reynolds-averaged Navier-Stokes (RANS) solvers due to the presence of shocks and flow separation in the inlet.

FUN3D↗
NASA NTRS2022

A Generalized Approach to Aircraft Trajectory Prediction via Supervised Deep Learning

As research advances diverse forms and missions of aircraft, the National Airspace System (NAS) will become increasingly crowded, limiting current communications resources to accommodate aviation operations. Ongoing research proposes a paradigm of airspace communications, such that resources are autonomously and dynamically allocated via intelligent agents; this allocation requires accurate representations of the NAS, including the predicted positions of aircraft. State-of-the-art research emphasizes the importance of a hybrid-recurrent framework for trajectory prediction and compares the impact of commonly considered weather data on prediction accuracy. However, current research has been limited in its scope of efforts, frequently utilizing a unique flight route, architecture, set of weather data, and date range. This article considers the challenges of generalizing hybrid-recurrent predictive models for flight trajectories. Results illustrate an increase in error variance when identical models are trained over a generalized set of flights; this may be mitigated with careful tuning of hyperparameters, both in the network structure and optimization algorithms. Even so, an irreducible vertical error was identified, resulting from the complex takeoff and landing procedures which can not be correlated to functions of weather or additional assumptions of aircraft behavior. Finally, the use of a test route indicates that generalized models still do not possess sufficient knowledge for general aircraft predictions, with mean error increases ranging from 70-500%. These results illustrate the need for continued efforts on improving model versatility, as well as potential limitations for spectrum allocation near airports and other centers.

Nathan Schimpf↗
NASA NTRS2022

AST Critical Propulsion and Noise Reduction Technologies for Future Commercial Subsonic Engines Aeroacoustic Prediction Codes - Supplement: Code Descriptions and Users Guides

This report describes work performed on Contract NAS3–27720 AoI 13 as part of the NASA Advanced Subsonic Transport (AST) Noise Reduction Technology effort. Computer codes were developed to provide quantitative prediction, design, and analysis capability for several aircraft engine noise sources. The objective was to provide improved, physics-based tools for the exploration of noise-reduction concepts and the understanding of experimental results. Methods and codes focused on fan broadband and “buzz saw” noise and on low-emissions combustor noise and complement work done by other contractors under the NASA AST program to develop methods and codes for fan harmonic tone noise and jet noise. The methods and codes developed and reported herein employ a wide range of approaches, from the strictly empirical to the completely computational, with some being semiempirical, analytical, and/or analytical/computational. Emphasis was on capturing the essential physics while still considering method or code utility as a practical design and analysis tool for everyday engineering use. Codes and prediction models were developed for: (1) an improved empirical correlation model for fan rotor exit flow mean and turbulence properties, for use in predicting broadband noise generated by rotor exit flow turbulence interaction with downstream stator vanes; (2) fan broadband noise models for rotor and stator/turbulence interaction sources including 3D effects, noncompact-source effects, directivity modeling, and extensions to the rotor supersonic tip-speed regime; (3) fan multiple-pure-tone in-duct sound pressure prediction methodology based on CFD analysis; and (4) low-emissions combustor prediction methodology and computer code based on CFD and actuator disk theory. In addition, the relative importance of dipole and quadrupole source mechanisms was studied using direct CFD source computation for a simple cascade/gust interaction problem, and an empirical combustor-noise correlation model was developed from engine acoustic test results. This work provided several insights on potential approaches to reducing aircraft engine noise. Code development is described in Volume I, and those insights are discussed. Volume II documents the computer codes developed and gives instructions on how to use them.

Philip Gliebe↗
NASA NTRS2023

Predicting Two-Dimensional Airfoil Performance Using Graph Neural Networks

Computer simulations require the use of meshes to simulate geometries. These meshes capture important geometric features of the design and can be used in machine learning modeling. This report explores the use of graph neural networks (GNNs) to learn features from two-dimensional (2D) airfoil designs represented as a set of nodes connected using edges. This type of network is common in aerospace applications: most geometries are represented as a mesh in order to perform analysis. The objective of this work is to use GNNs to predict the performance of 2D airfoils generated using the program XFOIL. The predicted performance parameters include bulk quantities such as coefficients of lift (C L ), drag (C d , C dp ), moment (C m ), and node-specific quantities such as coefficient of pressure (C p ). In this report, a spline convolutional graph-based neural network is compared with deep learning neural networks to predict both bulk and node-specific quantities. The findings indicate the GNNs are able to predict bulk quantities quite well; however, when the number of outputs is increased, the deep neural network (DNN) proves to be better in its prediction capability. Two different normalization strategies were compared in the training of both GNNs and DNNs: minmax and standard deviation. In both types of networks, standard deviation scaling proved to be the best.

machine learning↗
NASA NTRS2021

Challenges to Aboveground Biomass Prediction from Waveform Lidar

Accurate accounting of aboveground biomass density (AGBD) is crucial for carbon cycle, biodiversity, and climate change science. The Global Ecosystem Dynamics Investigation (GEDI), which maps global AGBD from waveform lidar, is the first of a new generation of Earth observation missions designed to improve carbon accounting. This paper explores the possibility that lidar waveforms may not be unique to AGBD—that forest stands with different AGBD may produce highly similar waveforms—and we hypothesize that non-uniqueness may contribute to the large uncertainties in AGBD predictions. Our analysis integrates simulated GEDI waveforms from 428 in situ stem maps with output from an individual-based forest gap model, which we use to generate a database of potential forest stands and simulate GEDI waveforms from those stands. We use this database to predict the AGBD of the 428 in situ stem maps via two different methods: a linear regression from waveform metrics, and a waveform-matching approach that accounts for waveform-AGBD non-uniqueness. We find that some in situ waveforms are more unique to AGBD than others, which notably impacts AGBD prediction uncertainty (7–411 Mg ha−1, average of 167 Mg ha−1). We also find that forest structure complexity may influence the non-uniqueness effect; stands with low structural complexity are more unique to AGBD than more mature stands with multiple cohorts and canopy layers. These findings suggest that the non-uniqueness phenomena may be introduced by the measuring characteristics of waveform lidar in combination with how forest structure manifests at small scales, and we discuss how this complexity may complicate uncertainty estimation in AGBD prediction. This analysis suggests a limit to the accuracy and precision of AGBD predictions from lidar waveforms seen in empirical studies, and underscores the need for further exploration of the relationships between lidar remote sensing measurements, forest structure, and AGBD.

GEDI↗
NASA NTRSDate not supplied

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni3(Al,Ti)1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment. We acknowledge funding of the guided design of stronger superalloys for airspace by NASA Aeronautics Research Mission Directorate (ARMD) via Transformational Tools and Technologies (TTT) Project.

Computational↗
NASA NTRS2022

High-precision predictions of properties of chemically disordered crystals

Multiple scattering theory (MST) combined with density functional theory (DFT) allows to predict properties of chemically disordered materials from the first principles. However, such predictions often suffer from the systematic errors, which depend on crystal geometry. Each computed property of a particular crystal structure typically has a relatively small random error and a larger systematic error. Cancellation of systematic errors allows more accurate predictions. We propose a computational methodology based on the subtraction of the systematic errors in MST. To exemplify it, we apply it to the precipitated alloys. Considering precipitation strengthening in Ni superalloys, we compute the relative enthalpies of the competing Ni_3(Al_{1-x}Ti_x)_1 crystal structures with a chemical disorder on the Al+Ti sublattice. Such predicted composition-structure-property dependencies are useful for the guided design of the next-generation alloys with improved strength. Our predictions are validated by comparison with the results of other DFT methods (having a higher computational cost) and with experiment.

density functional theory↗