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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 217 records · Page 12

Planetary science: A lunar perspective

An interpretative synthesis of current knowledge on the moon and the terrestrial planets is presented, emphasizing the impact of recent lunar research (using Apollo data and samples) on theories of planetary morphology and evolution. Chapters are included on the exploration of the solar system; geology and stratigraphy; meteorite impacts, craters, and multiring basins; planetary surfaces; planetary crusts; basaltic volcanism; planetary interiors; the chemical composition of the planets; the origin and evolution of the moon and planets; and the significance of lunar and planetary exploration. Photographs, drawings, graphs, tables of quantitative data, and a glossary are provided.

Taylor, S. R.↗

On the theory of H2 rotational excitation

A number of mechanisms for exciting higher-J states in the ground vibrational level are considered. Attention is given to collisions with H atoms and electrons. Other mechanisms involve a cascading down from upper vibrational levels, following absorption and reemission of photons in the Lyman and Werner bands, or a cascading down from upper vibrational levels, following formation of hydrogen molecules in excited vibrational and rotational levels. Theoretical population densities of rotational levels are shown in a graph.

Spitzer, L., Jr.↗

A remark about pointed bubbles

The polymer expansion is a formal algebraic identity between a partition function and logarithm in statistical physics problems. The expansion gives a systematic method to control the free energy or to establish exponential tree-graph decay of connected correlations. Here, the convergence properties of the polymer expansion are analyzed in connection with three practical examples, including: intersecting bonds in chemical polymer chains; a connected closed hypersurface built from the (d-1)-faces of the d-dimensional unit cubes; and the set of Feynamn diagrams in the perturbation series of the Euclidean field theory partition function Z. The example of connected polymer chains is generalized to apply to other lattice models, including n-state Ising models at high temperature; short range lattice gases at high temperature; and weak coupling lattice field and gauge theories.

Garabedian, P. R.↗

Machine learning in materials research: Developments over the last decade and challenges for the future

The number of studies that apply machine learning (ML) to materials science has been growing at a rate of approximately 1.67 times per year over the past decade. In this review, I examine this growth in various contexts. First, I present an analysis of the most commonly used tools (software, databases, materials science methods, and ML methods) used within papers that apply ML to materials science. The analysis demonstrates that despite the growth of deep learning techniques, the use of classical machine learning is still dominant as a whole. It also demonstrates how new research can effectively build upon past research, particular in the domain of ML models trained on density functional theory calculation data. Next, I present the progression of best scores as a function of time on the matbench materials science benchmark for formation enthalpy prediction. In particular, a dramatic improvement of 7 times reduction in error is obtained when progressing from feature-based methods that use conventional ML (random forest, support vector regression, etc.) to the use of graph neural network techniques. Finally, I provide views on future challenges and opportunities, focusing on data size and complexity, extrapolation, interpretation, access, and relevance.

36 MATERIALS SCIENCE↗

One dimensional heavy ion beam transport: Energy independent model

Attempts are made to model the transport problem for heavy ion beams in various targets, employing the current level of understanding of the physics of high-charge and energy (HZE) particle interaction with matter are made. An energy independent transport model, with the most simplified assumptions and proper parameters is presented. The first and essential assumption in this case (energy independent transport) is the high energy characterization of the incident beam. The energy independent equation is solved and application is made to high energy neon (NE-20) and iron (FE-56) beams in water. The numerical solutions is given and compared to a numerical solution to determine the accuracy of the model. The lower limit energy for neon and iron to be high energy beams is calculated due to Barkas and Burger theory by LBLFRG computer program. The calculated values in the density range of interest (50 g/sq cm) of water are: 833.43 MeV/nuc for neon and 1597.68 MeV/nuc for iron. The analytical solutions of the energy independent transport equation gives the flux of different collision terms. The fluxes of individual collision terms are given and the total fluxes are shown in graphs relative to different thicknesses of water. The values for fluxes are calculated by the ANASTP computer code.

Farhat, Hamidullah↗

On the controllability and control law design for an orbiting large flexible antenna system

The controllability and control law synthesis based on a finite element model of the Hoop/Column orbiting antenna system is considered. Graph theoretic techniques are employed to analyze the controllability of the system for posible proposed actuator arrangements which include torquers and point actuators along the mast and a single actuator placed on the hoop assembly. Once controllability is established for a given combination of number and location of actuators, the synthesis of control laws is based on an application of the linear regulator theory and also pole placement techniques. In general, surface torsion and feed mast torsion are among modes having the longest time constants. System transient performance is noticeably degraded when the hoop actuator is not included.

Bainum, P. M.↗

Dirac traces and the Tutte polynomial

Perturbative calculations involving fermion loops in quantum field theories require tracing over Dirac matrices. A simple way to regulate the divergences that generically appear in these calculations is dimensional regularisation, which has the consequence of replacing 4-dimensional Dirac matrices with d-dimensional counterparts for arbitrary complex values of d. In this work, a connection between traces of d-dimensional Dirac matrices and computations of the Tutte polynomial of associated graphs is proven. The time complexity of computing Dirac traces is analysed by this connection, and improvements to algorithms for computing Dirac traces are proposed.

Renormalization and Regularization↗

Development and Testing of Pulse Guns for Combustion Instability Testing

To test liquid rocket engines (LREs) for combustion instabilities, devices such as bombs are often used to create pressure wave disturbances. Bombs, while effective, are inherently dangerous, expensive, and difficult to procure. Over the years, pulse guns have been used as a safer and more cost-effective way to generate controlled pressure disturbances in engine chambers. In anticipation of the need for stability testing of prototype LREs at NASA Marshall Space Flight Center (MSFC), a set of pulse guns have been designed, fabricated, tested, and characterized. The pulse gun program is funded by the RS-25 Engine Program managed out of MSFC and funded by NASA’s Space Launch System (SLS) through the MSFC Liquid Engines Office (LEO). A pulse gun is a simple device – like a traditional gun, it has a breech and barrel section. However, unlike a traditional gun, there is no bullet, as the purpose of the pulse gun is strictly to fire a high pressure pulse. Instead of a firing pin and primer that would normally be used in a traditional gun, an initiator is used to activate the gun powder. The initiator is a highly reliable pyrotechnic initiator. For this study, clone versions of the NASA Standard Initiator (NSI) were used. The initiator is used to ignite a pre-measured amount of gun powder loaded into the breech. When the pressure of the burnt gun powder exceeds the set point of a downstream burst disk, the disk ruptures, allowing the high pressure pulse to travel downstream through the barrel section. A ballistic pressure transducer located in the breech section is used to measure the short duration, high pressure pulse. Some configurations of the pulse gun have barrel sections that include one or more additional ballistic pressure transducers. These additional pressure measurements help track the degradation and damping of the pulse as it travels out of the barrel section. The measurements may also be used to determine the velocity of pulse. The objective of this paper is to present the different variants of this newly-developed pulse gun and characterize performance over a range of parameters. The parameters include breech diameter, barrel length, amount of gun powder used, the way the gun powder is packed, and the pressure setting of the burst disk. There are a total of six pulse guns: three with the 0.25 inch breech and three different length barrels, and three with the 0.40 inch breech and three different length barrels. For both breech sizes, the associated barrels are referred to as standard, one-port, and two-port barrels. The standard barrel has no instrumentation and is likely the barrel that will be used for engine stability testing. The one- and two-port barrels were designed specifically for pulse gun component testing to allow measurements of the magnitude and timing of the high pressure pulse as it makes its way through the pulse gun. The burst disks tested were commercially-available burst disks designed to rupture at 8,000, 16,000, and 24,000 psid. Testing was accomplished by firing the pulse gun into a test chamber pressurized with nitrogen at about 2300 psig. A total of four Model 113B23 High frequency ICP® pressure sensors (10k psi) were mounted in the test chamber, in the same plane as the pulse gun. Two of the sensors had “trimmed” adapters, and two did not. Given the symmetrical configuration of the sensors within the test chamber, different amplitudes of pressure measurements are attributed to the use of trimmed versus untrimmed adapters. The untrimmed adapters, with their narrower passages, tended to amplify the pressure amplitudes by as much as 50%. In total, 41 pulse gun tests have been conducted.Data are still being analyzed, but some trends are apparent. For example, measurements taken within the pulse gun are shown in Figures 3 and 4 for Hot-fires (HFs) # 11 and 39, respectively. Both tests were identical in that the 0.40 inch ID breech, two-port barrel, 8,000 psid burst disk, and same amount of gunpowder (6.639 grains for HF# 11, and 6.576 grains for HF# 39) were used, and the back pressure in the nitrogen test chamber was ~2300 psig. Despite keeping all these variables constant, the results from these two tests look quite different. For both tests, the first pressure peak shown in the P2111 trace within the breech is the firing of the initiator. The second peak and any subsequent peaks are from the combustion of the gunpowder. It should be noted that because the sensors are dynamic, the ~2300 psig baseline static pressure is not shown in the figures. For HF# 11, the burst disk clearly ruptured in a little over 0.1 ms from the time the initiator was fired. This is evident from the abrupt rise in pressure for P2112 followed by another abrupt rise in pressure for P2113. The sensors track the movement of the high pressure pulse through the pulse gun. For HF# 39, however, there was nearly 1 ms delay between the initiator firing and the burst disk rupturing. The only difference between these two tests was the way in which the gunpowder was packed within the breech. For HF# 11, the gunpowder was poured directly into the breech, atop the initiator, and held in place with a vegetable fiber wad appropriately sized for the barrel diameter. Once in place, the wad firmly held the gunpowder in place. For HF# 39, the gunpowder was rolled within cigarette paper with the ends of the paper twisted. The rolled gunpowder was gently pushed down into the breech, toward the initiator, and no wad was used. This method of loading the gunpowder consistently produced longer delays in the rupture of the burst disk, presumably because there was a steady, fuller burning of the gunpowder. The burst disk was rated for 8,000 psid, which means that the burst disk should not have opened until the pressure in the breech reached ~10,300 since there was ~2300 psig back pressure in the test chamber. In the case of HF# 11, the breech pressure only reached roughly 4200 psi before there was leakage either through or past the burst disk, but for HF#39, the breech pressure reached 10,600 psi prior to the burst disk opening. The temperature of the burst disk is certainly a factor in determining when the burst disk will rupture. A sharp rise in the burst disk temperature could weaken it and cause it to stray from the designed set point burst pressure. The burst disks are manufactured of Inconel to try to reduce their sensitivity to temperature, but how the burst disks perform above 900°F is not documented. All burst disks were engineered and tested by the manufacturer for ambient temperature conditions. One theory for why rolling the gunpowder in cigarette paper may produce better results is related to a more controlled temperature environment. The cigarette paper may act as a sheath that protects the burst disk from excessive temperatures during the rapid buildup of pressure in the breech. The ultimate benefit of not breeching the burst disk prematurely is shown in Figures 5 and 6, which graphs the resultant pressure pulse produced in the test chamber. For HF #11, the peak pressure on the P2123 trimmed adapter is about 270 psi, while for HF# 39 it is 343 psi, which is about 1.27 times greater in magnitude. In either case, the pressure pulse is ~20 μs in width once it reaches the test chamber. Another pressure rise about 100 μs later can be seen on the sensors located across from the pulse gun port, P2124 and P2121. These pressures are lower due to attenuation of the pressure wave as it moves across the test chamber. After the wave encounters the wall, it reflects back and forth within the chamber until it completely dissipates.

Pulse Gun↗

The REH theory of protein and nucleic acid divergence - A retrospective update

The random evolutionary hits (REH) theory of evolutionary divergence, originally proposed in 1972, is restated with attention to certain aspects of the theory that have caused confusion. The theory assumes that natural selection and stochastic processes interact and that natural selection restricts those codon sites which may fix mutations. The predicted total number of fixed nucleotide replacements agrees with data for cytochrome c, a-hemoglobin, beta-hemoglobin, and myoglobin. The restatement analyzes the magnitude of possible sources of errors and simplifies calculational methodology by supplying polynomial expressions to replace tables and graphs.

Holmquist, R.↗

HydraGNN_Predictive_GFM_2024 - Ensemble of predictive graph foundation models for ground state atomistic materials modeling

We provide the ensemble of fifteen pre-trained graph foundation models (GFMs) for atomistic materials modeling applications. Each one of the fifteen GFMs has been trained on five open-source datasets that (once aggregated) amount to over 154 million atomistic structures, which cover over two-thirds of the natural elements of the periodic table and that comprises a broad set of organic and inorganic compounds. This vast set of atomistic structures comprises ground state configurations that are dynamically stable (i.e., equilibrated structures with atomic forces approximately close to zero values) as well as dynamically unstable structures (i.e., non-equilibrium structures with non-negligible non-zero values of atomic forces). The ensemble of datasets aggregated does NOT include excited states. The datasets have been curated to remove atomistic structures with spectral norm of the force tensor above 100 eV/angstrom. Moreover, a linear term of the energy was computed for each dataset using a linear regression model that uses the chemical concentration of each natural element as regressor. The linear term predicted by the linear regression model has been subtracted from each original energy value to perform a re-alignment of the energy values across different electronic structures approximation theories performed to generate the diverse multi-source, multi-fidelity datasets. The folder "ADIOS_files" contains the set of pre-processed datasets in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used for the development and training of GFMs in this work. The "ADIOS_files" directory contains 6 sub-directories named as follows: - ANI1x-v3.bp - MPTrj-v3.bp - OC2020-20M-v3.bp - OC2020-v3.bp - OC2022-v3.bp - qm7x-v3.bp Each sub-directory contains the pre-processed datasets converted in Adaptable I/O System (ADIOS) format (https://www.exascaleproject.org/research-project/adios/) that have been used to the development, training, and performance testing of the ensemble go predictive graph foundation models. Each GFM was developed using HydraGNN (https://github.com/ORNL/HydraGNN) as underlying graph neural network (GNN) architecture. The multi-task learning (MTL) capability of HydraGNN was used to simultaneously train the GFMs on labeled values for direct predictions of energy (a total system property of an atomistic structure that measures the chemical stability) and atomic forces (an atomic level property of an atomistic structure that measures the dynamical stability). The hyper parameters of the GFM have been tuned using scalable hyperparameter optimization (HPO) algorithms implemented in the software DeepHyper (https://github.com/deephyper/deephyper). The pre-training of each HPO trial was performed using distributed data parallelism (DDP) to scale the training across 128 compute nodes of the exascale OLCF supercomputer Frontier. Each HPO trial was trained only for 10 epochs and an early stopping was performed to avoid wasting significant computational resources on GNN architectures that were clearly underperforming. For each HPO trial, the 'omnistat' tool developed by (AMD Research - Advanced Micro Device) was used to measure the total energy consumption in kWh. The ensemble of GFMs was obtained by selecting the fifteen best performing HPO trials. Four models have been selected for their clear advantage in accuracy, and these are the GFMs with IDs 229, 156, 147, 260. Additional eleven models have been selected based on judicious balance between accuracy and energy consumption needed for training, and these are the GFMs with IDs 165, 78, 137, 1, 175, 171, 181, 67, 179, 167, 351. Each selected GFM of the ensemble was continued to cumulate a total of at most 30 epochs. In some cases, the total number of epochs actually performed was les than 30 due to two combined factors: (1) the size of the GFM (i.e., the number of model parameters to train) and (2) the total wall-clock time for which the computational resources could be allocated on OLCF-Frontier. The "Ensemble_of_models" directory contains 15 sub-directories named as follows: - gfm_0.229 - gfm_0.156 - gfm_0.147 - gfm_0.260 - gfm_0.165 - gfm_0.78 - gfm_0.137 - gfm_0.1 - gfm_0.175 - gfm_0.171 - gfm_0.181 - gfm_0.67 - gfm_0.179 - gfm_0.167 - gfm_0.351 Each one of these sub-directories refers to one of the fifteen HPO trials that have been selected to continue the pre-training with at most 30 epochs. With each sub-directory associated with a specific HPO trial, the following files can be found: - config.json: file for argument parsing to develop and train an HydraGNN architecture - gfm_0.ID_epoch_N.pk: file with model parameters for HPO ID trial after N epochs of training The ensemble of fifteen GFM architectures was used for (1) ensemble averaging to stabilize the predictions of energy and atomic forces after pre-training for post-processing analysis and (2) ensemble uncertainty quantification (UQ). The code used to develop, pre-train, and load the pre-trained models for post-processing analysis is available on the ORNL-GitHub at the following link: https://github.com/ORNL/HydraGNN/tree/Predictive_GFM_2024

36 MATERIALS SCIENCE↗

Transient dynamic analysis of laminated composite plates subjected to transverse impact

The dynamic response of a composite laminate plate to transverse impact loading is simulated numerically. An FEM scheme based on an eight-point brick element and three-dimensional linear elasticity theory is employed, assuming that the laminate layers are homogeneous and orthotropic. The derivation of the model is given in detail; the numerical implementation is briefly outlined; and results for the impact of 0.5-inch-diameter Al spheres at 500, 1000, and 1500 inch/sec on clamped or simply supported 3 x 3-inch plates made of T300/934 graphite/epoxy prepreg with ply orientation (0/-45/45/90)2S are presented in extensive graphs. The model is shown to provide accurate information on the histories of impactor-plate contact force; impactor displacement and velocity; and displacement, velocity, strain, and stress throughout the plate.

Wu, Hsi-Yung T.↗

Conducting Beyond the Standard Model Searches in the MicroBooNE Detector with Machine Learning

MicroBooNE is one of the three neutrino detectors that comprise the Short Baseline Neutrino program at Fermilab. It utilizes Liquid Argon Time Projection Chamber (LArTPC) technology to probe the anomalous excess of electron-like events seen by its predecessor, MiniBooNE. Additionally, it provides a rich avenue of study for Beyond the Standard Model (BSM) theories. In the GeV energy regime relevant to MicroBooNE's beam neutrino program, many such theories lead to signatures which produce electron-positron (e+e-) final-states in the detector. While photons can pair produce into e+e- pairs with negligible opening angles, BSM theories often predict e+e- pairs with a broader range of opening angles. Thus, developing a tool that can reliably measure the opening angles of e+e- events is crucial for conducting rigorous BSM studies. However, these e+e- pairs result in topologically complex showers instead of clean tracks, making non-machine learning (ML) based methods such as line-fitting unsuitable for this task. This poster discusses the effectiveness of ML, namely a graph neural network called PointNet++, in accomplishing this goal. Our studies show promising results, with a resolution for the opening angle of 5 or less.

Bhelande, Vedang Adutya [Los Alamos]↗

Gear Performance Improved by Coating

Gears, bearings, and other mechanical elements transmit loads through contacting surfaces. Even if properly designed, manufactured, installed, and maintained, gears and bearings will eventually fail because of the fatigue of the working surfaces. Economical means for extending the fatigue lives of gears and bearings are highly desired, and coatings offer the opportunity to engineer surfaces to extend the fatigue lives of mechanical components. A tungsten-containing diamondlike-carbon coating exhibiting high hardness, low friction, and good toughness was evaluated for application to spur gears. Fatigue testing was done at the NASA Glenn Research Center on both uncoated and coated spur gears. The results showed that the coating extended the surface fatigue lives of the gears by a factor of about 5 relative to the uncoated gears. For the experiments, a lot of spur test gears made from AISI 9310 gear steel were case-carburized and ground to aerospace specifications. The geometries of the 28-tooth, 8-pitch gears were verified as meeting American Gear Manufacturing Association (AGMA) quality class 12. One-half of the gears were randomly selected for coating. The method of coating was selected to achieve desired adherence, toughness, hardness, and low-friction characteristics. First the gears to be coated were prepared by blasting (vapor honing) with Al2O3 particles and cleaning. Then, the gears were provided with a thin adhesion layer of elemental chromium followed by magnetron sputtering of the outer coating consisting of carbon (70 at.%), hydrogen (15 at.%), tungsten (12 at.%), and nickel (3 at.%) (atomic percent at the surface). In total, the coating thickness was about 2.5 to 3 microns. As compared with the steel substrate, the coated surface was harder by a factor of about 2 and had a smaller elastic modulus. All gears were tested using a 5-centistoke synthetic oil, a 10,000-rpm rotation speed, and a hertzian contact stress of at least 1.7 GPa (250 ksi). Tests were run until either surface fatigue occurred or 300 million stress cycles were completed. Tests were run using either a pair of uncoated gears or a pair of coated gears (coated gears mated with uncoated gears were not evaluated). The fatigue test results, shown on Weibull coordinates in the graph, demonstrate that the coating provided substantially longer fatigue lives even though some of the coated gears endured larger stresses. The increase in fatigue life was a factor of about 5 and the statistical confidence for the improvement is high (greater than 99 percent). Examination of the tested gears revealed substantial reductions of total wear for coated gears in comparison to uncoated gears. The coated gear surface topography changed with running, with localized areas of the tooth surface becoming smoother with running. Theories explaining how coatings can extend gear fatigue lives are research topics for coating, tribology, and fatigue specialists. This work was done as a partnership between NASA, the U.S. Army Research Laboratory, United Technologies Research Corporation, and Sikorsky Aircraft.

Krantz, Timothy L.↗

The dynamics of particle disks. III - Dense and spinning particle disks

The kinetic theory of planetary rings developed by Araki and Tremaine (1986) and Araki (1988) is extended and refined, with a focus on the implications of finite particle size: (1) nonlocal collisions and (2) finite filling factors. Consideration is given to the derivation of the equations for the local steady state, the low-optical-depth limit, and the steady state at finite filling factors (including the effects of collision inelasticity, spin degrees of freedom, and self-gravity). Numerical results are presented in extensive graphs and characterized in detail. The importance of distinguishing effects (1) and (2) at low optical depths is stressed, and the existence of vertical density profiles with layered structures at high filling factors is demonstrated.

Araki, Suguru↗

Computational and Experimental Efforts in Gravity Probe B Microthruster Analysis

Gravity Probe B, an experiment to test the theory of relativity, will be launched near the turn of the millennium. Due to the precise pointing requirements need to successfully carry out this experiment, the satellite will use sixteen proportionally controlled microthrusters as a main component of the attitude control system. These microthrusters use the helium boil-off from the on-board dewar as propellant. Marshall Space Flight Center, verified the design of the thruster flow path by both computational and experimental methods. The flow performance of the thruster has been adequately characterized. Graphs show specific impulse, thrust coefficient, discharge coefficient, and mass flow rate trends. Value was added to the program through gained confidence in the design of the thruster and through valuation of some design trade-offs.

Droege, Alan↗

Theory of the optimally coupled Q-switched laser

The general equations describing Q-switched laser operation are transcendental in nature and require numerical solutions, which greatly complicates the optimization of real devices. Here, it is shown that, using the mathematical technique of Lagrange multipliers, one can derive simple analytic expressions for all of the key parameters of the optimally coupled laser, i.e., one which uses an optimum reflector to obtain maximum laser efficiency for a given pump level. These parameters can all be expressed as functions of a single dimensionless variable z, defined as the ratio of the unsaturated small-signal gain to the dissipative (nonuseful) optical loss, multiplied by a few simple constants. Laser design tradeoff studies and performance projections can be accomplished quickly with the help of several graphs and a simple hand calculator. Sample calculations for a high-gain Nd:YAG and a low-gain alexandrite laser are presented as illustrations of the technique.

Degnan, John J.↗

Toward computing bounds for Ramsey numbers using quantum annealing

Quantum annealing is a powerful tool for solving and approximating combinatorial optimization problems, such as graph partitioning, community detection, centrality, routing problems, and more. In this paper we explore the use of quantum annealing as a tool for use in exploring combinatorial mathematics research problems. We consider the monochromatic triangle problem and the Ramsey number problem, both examples of graph coloring. Conversion to quadratic unconstrained binary optimization (QUBO) form is required to run on quantum hardware. While the monochromatic triangle problem is quadratic by nature, the Ramsey number problem requires the use of order reduction methods for a quadratic formulation. The goal is to provide a method for producing special colorings of graphs which if successful would provide lower bounds for certain Ramsey numbers. We discuss implementations, limitations, and results when running on the D-Wave Advantage quantum annealer.

97 MATHEMATICS AND COMPUTING↗

Machine Learning Vacancy Formation Energy in Nickel-Based Superalloys

Thermal vacancies play a critical role in high-temperature Ni-based superalloys and influence various properties such as creep resistance, oxidation, etc. This study systematically investigates the impact of commonly used transition metals (Cr, Co, Fe), refractory metals (Nb, Ta, Mo, W) and other elements (Al, Cu, Ti, Mn) on the thermodynamic stability of 36 binary, 20 ternary, 11 quaternary, 9 quinary, and 3 senary FCC Ni-based alloys covering various elemental combinations. Density functional theory-based studies on Ni-X binary alloys show that higher concentrations of Cr, Nb, Ta, Al, and Ti introduce significant lattice distortions and broaden the distribution of vacancy formation energies (standard deviation up to 0.15 eV). These elements partially donate electrons, reducing their self-consistent chemical potentials relative to single-element reference values and lowering vacancy formation energies, while Co, Fe, Mo, and W show lower charge localization. These trends extend from 3-6 element alloys, where Cr, Nb, and Ta-rich compositions have low-energy states (~0.5 eV) that increase vacancy concentrations. Finally, graph neural network models are developed to screen over 5000 virtual alloys. Eleven leading compositions are identified with mean vacancy formation energy higher than 1.75 eV and vacancy concentration ~2 orders of magnitude lower than pure Ni at 1000 K. These results provide valuable guidelines to achieve controlled defect engineering in structural alloys.

DFT↗