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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Evaluating quenching in cosmological simulations of galaxy formation with spectral covariance in the optical window

ABSTRACT Cosmological hydrodynamical simulations provide valuable insights on galaxy evolution when coupled with observational data. Comparisons with real galaxies are typically performed via scaling relations of the observables. Here, we follow an alternative approach based on the spectral covariance in a model-independent way. We build upon previous work by Sharbaf et al. that studied the covariance of high-quality SDSS (Sloan Digital Sky Survey) continuum-subtracted spectra in a relatively narrow range of velocity dispersion ($\sigma \in [100,150]$ km s$^{-1}$). Here, the same analysis is applied to synthetic data from the eagle and IllustrisTNG100 simulations, to assess the ability of these runs to mimic real galaxies. The real and simulated spectra are consistent regarding spectral covariance, although with subtle differences that can inform the implementation of subgrid physics. Spectral fitting done a posteriori on stacks segregated with respect to latent space reveals that the first principal component (PC1) is predominantly influenced by the stellar age distribution, with an underlying age–metallicity degeneracy. Good agreement is found regarding star formation prescriptions but there is disagreement with active galactic nucleus (AGN) feedback, that also affects the subset of quiescent galaxies. We show a substantial difference in the implementation of the AGN subgrid prescriptions, regarding central black hole seeding, that could lead to the mismatch. Differences are manifest between these two simulations in the star formation histories stacked with respect to latent space. We emphasize that this methodology only relies on the spectral covariance to assess whether simulations provide a true representation of galaxy formation.

Sharbaf, Z. (ORCID:0009000450545946)↗
DOE OSTI2025

A Multichannel Silicon Package for Large-Scale Skipper-CCD Experiments

The next generation of experiments for light-dark-matter and neutrino searches based on skipper charge-coupled devices (skipper-CCDs) introduces new challenges for the sensor packaging and readout architecture. Scaling the active mass while simultaneously reducing the experimental backgrounds in orders of magnitude requires a novel high-density silicon-based package that must be massively produced and tested. In this work, we present a silicon multichip module design capable of hosting up to 16 skipper-CCDs, along with the fabrication process for the first prototypes. We thoroughly tested and characterized the assembled prototypes to build an empirical model for the video output signal of skipper-CCDs integrated into the silicon package. We then used this model in simulations to optimize the fabrication process and achieve the robust performance required for the full-scale array, which we validated through a new round of prototype fabrication. We outline the specifications selected for the ongoing production of 1500 silicon wafers that will ultimately add up to a 10-kg skipper-CCD array with 24000 readout channels.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2024

NEAMS Technical Area Support in MOOSE

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to this ubiquity, improvements to the framework in support of modeling and simulation goals are critical to the program. These improvements can take many forms including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and other new capabilities. The work transcribed in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities outlined in this report include enabling selective polynomial basis refinement, implementing a custom convergence system, building a scalable preconditioner for saddle-point problems, and much more.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Impact of Insulation Strategies of Cross-Laminated Timber Assemblies on Energy Use, Peak Demand, and Carbon Emissions

Cross-Laminated Timber (CLT) panels have many structural benefits but do not have much thermal resistance. We have developed a solution to insulate CLT structures that uses high-performance insulation panels that provide R-values up to R40/inch. The CLT panels are made of layers of wood laminates (three, five, seven or more). The solution replaces some of the wood laminates in the CLT production with the insulation panels in a staggered fashion so that the wood laminates maintain contact throughout the panel, ensuring the CLT panel’s structural integrity. The insulated CLT panels have factory-installed water-resistive barriers reducing the installation time by eliminating installing insulation and water-resistive barriers on site. Per simulations, the CLT/insulation panel achieved code-required insulation levels with commonly available insulation materials. The significance of the thermal mass of CLT/insulation hybrid building envelopes was quantified by comparing the whole building energy performance and peak demand of traditional low mass and CLT wall assemblies resulting in up to 7% reduction in peak demand for cooling in Knoxville, TN, in a multifamily building. Buildings contribute over 40 percent of carbon emissions. The proposed CLT/insulation hybrid building envelope addresses both operational and embodied carbon by having high thermal resistances due to the embedded insulation sections and eliminating the use of high embodied carbon materials such as steel and concrete. The carbon benefit is estimated.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2025

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗
DOE OSTI2024

Rancor-HUNTER: A Virtual Plant and Operator Environment for Predicting Human Performance

Advances in simulation capabilities to model physical systems have outpaced the development of simulations for humans using those physical systems. There is an argument that the infinite span of potential human behaviors inherently render human modeling more challenging than physical systems. Despite this challenge, the need for modeling humans interacting with these complex systems is paramount. As technologies have improved, many of the failure modes originating from the physical systems have been solved. This means the overall proportion of human errors has increased, such that it is not uncommon to be the primary driver of system failure in modern complex systems. Moreover, technologies such as automated systems may introduce emerging contexts that can cause new, unanticipated modes of human error. Therefore, it is now more important than ever to develop models of human behavior to realize overall system error reductions and achieve established safety margins. To support new and novel concepts of operations for the anticipated wave of advanced nuclear reactor deployments, human factors and human reliability analysis researchers need to develop advanced simulation-based approaches. This talk presents a simulation environment suitable to both collect data and then perform Monte Carlo simulations to evaluate human performance and develop better models of human behavior. Specifically, the Rancor Microworld Simulator models a complex energy production system in a simplified manner. Rancor includes computer-based procedures, which serve as a framework to automatically classify human behaviors without manual, subjective experimenter coding during scenarios. This method supports a detailed level of analysis at the task level. It is feasible for collecting large sample sizes required to develop quantitative modelling elements that have historically challenged traditional full-scope simulator study approaches. Additionally, the other portion of this experimental platform, the Human Unimodel for Nuclear Technology to Enhance Reliability (HUNTER), is presented to show how the collected data can be used to evaluate novel scenarios based on the contextual factors, or performance shaping factors, derived from Rancor simulations. Rancor-HUNTER is being used to predict operator performance with new procedures, such as results from control room modernization or new-build situations. Rancor-HUNTER is also proving a useful surrogate platform to model human performance for other complex systems.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2025

Cocrystals combining order and correlated disorder via colloidal crystal engineering with DNA

Colloidal cocrystallization enables the formation of multicomponent materials with unique physicochemical properties, yet the role of nanoparticle (NP) shape and specific ligand interactions to cocrystallize anisotropic and isotropic NPs, with order and correlated disorder, remains underexplored. Here, geometry-inspired strategies along with programmable DNA interactions are combined to achieve structural control of colloidal cocrystal assemblies. Coassembling polyhedral and spherical NPs with complementary DNA yields two classes of cocrystals: one where both components order, and another where polyhedral NPs form a periodic lattice, while spherical NPs remain disordered but spatially correlated with polyhedral edges and corners. The size ratio of the building blocks can be used to control the ordering of spherical NPs—smaller octahedral-to-sphere size ratios favor fully ordered cocrystals. Molecular dynamics simulations further elucidate the role of NP shapes and dimensions in the structural outcome of the cocrystal. This work provides a framework for deliberately targeting and accessing crystals with exotic multicomponent structures.

Li, Yuanwei [Northwestern Univ., Evanston, IL (Uni↗
DOE OSTI2024

Enhancing Building Energy Efficiency through Advanced Sizing and Dispatch Methods for Energy Storage

Energy storage and electrification of buildings hold great potential for future decarbonization. However, there are several technical and economic barriers that prevent large-scale adoption and integration of energy storage in buildings. These barriers include integration with building control systems, high capital costs, and the necessity to identify and quantify value streams for different stakeholders. To overcome these obstacles, it is crucial to develop advanced sizing and dispatch methods to assist planning and operational decision-making for integrating energy storage in buildings. This work develops simple and flexible optimal sizing and dispatch framework for thermal energy storage (TES) and battery energy storage (BES) systems in large-scale office building. The optimal sizes of TES, BES, as well as other building assets are determined in a joint manner instead of sequentially to avoid sub-optimal solutions. The interaction between the sizing at the planning stage and hourly or sub-hourly dispatch at the operating stage is explicitly modeled. The solution is determined considering both capital costs in optimal sizing and operational benefits in optimal dispatch. Comprehensive assessments are performed using simulation studies to quantify potential energy, economic, and emission benefits by different utility tariffs and climate locations, to improve our understanding of the techno-economic performance of different TES and BES systems, and to identify barriers for adopting energy storage for buildings. Finally, the proposed framework will provide guidance to a broad range of stakeholders to properly design energy storage in buildings and maximizes potential benefits, thereby advancing affordable building energy storage deployment and helping us accelerating the transition towards a cleaner and more equitable energy economy.

Yu, Mingyung↗
DOE OSTI2025

Estimating an airborne dipole source using 3-D wavefield simulations and seismic receivers on the ground

Acoustic signals can couple to the ground, providing an opportunity to use seismic stations to investigate airborne sources. The study of Bishop et al. used wavefield simulations in a fluid-solid medium to quantify the role of topography on the seismic (ground) recordings of a monopole source in the air. We build upon this study by linking wavefield forward modelling with the source estimation code MTUQ, which can accommodate point forces or moment tensors in a solid medium, as well as sources in the air (or water) if they are enabled by the forward-modelling solver. We perform a series of synthetic numerical experiments to demonstrate that a dipole airborne source can be estimated using ground-based receivers, even within the presence of realistic topography. We investigate the influence of receiver coverage, topography, and assumed source location on the estimated results. The established capabilities raise the prospects for future efforts to estimate dipole sources in 3-D models that include heterogeneity in the air and the earth in addition to topography.

58 GEOSCIENCES↗
DOE OSTI2024

Broadband Frequency Conversion of Spectrally Incoherent Pulses and Initial Laser-Plasma Instabilities Mitigation Experiments

There is a need for efficient broadband frequency conversion schemes from the infrared, where optical pulses are efficiently amplified by solid-state laser materials, to the ultraviolet, a wavelength range more suitable for inertial confinement fusion (ICF). The current schemes are inadequate for broadband, spectrally incoherent optical pulses composed of a large number of frequency components distributed over a large frequency range. Implementing novel technologies that generate optical pulses with a large number of spectral components improves the laser-target interaction. In particular, it has long been believed that broad bandwidth mitigates the electron-plasma-wave instabilities that generate suprathermal electrons, which degrade ICF performance by increasing the fuel adiabat and reducing the shell areal density. It is important to develop a platform to demonstrate hot electron suppression caused by the larger available bandwidth, which has not previously been feasible in the laboratory. Experimentally measuring and theoretically assessing these effects with adequately benchmarked simulation codes are paramount to the design and development of novel laser facilities aiming at producing energy via laser fusion. The Laboratory for Laser Energetics is building a new laser facility, the Fourth-generation Laser for Ultrabroadband eXperiments (FLUX), to generate high-energy nanosecond laser pulses with fractional bandwidth larger than 1% in the ultraviolet and perform combined experiments with the 60-beam Omega facility. This large increase in bandwidth from the ~ 0.1% currently available on high-energy laser systems, is achieved by combining amplification in nonlinear optical parametric amplifiers (OPAs) around 1053 nm (1w) with nonlinear frequency conversion to the ultraviolet (around 351 nm, 3w). The novel scheme for frequency conversion is based on the noncollinear sum-frequency generation (SFG) of the angularly dispersed amplified 1w output with a narrowband 2w pulse, which is also used to pump the OPA system. The proposal funded scientific and engineering studies necessary to implement this novel laser facility, accelerated the SFG deployment by funding additional project team resources (shop time, engineers, and technicians), and funded preliminary experiments on the Omega Laser.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Coupling Microstructural Evolution Simulations to Material Property Degradation Predictions for Plasma-Facing Materials

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500 C to 1500 C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 D/m^2-s. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Simulation of Creep Deformation and Failure in Graded AM Microstructures

This report describes modeling tools and techniques developed to simulate the long-term material performance of 316H stainless steel manufactured using Laser Powder Bed Fusion (LPBF). A physics-based Crystal Plasticity Finite Element model is used to simulate creep in microstructures and to study the roles of grain morphology, porosity, and texture. We describe our modeling methodology, including an orientation-mapping technique to capture the spatially varying crystallographic orientation that results from the build conditions. Our study of microstructural features shows that AM microstructures produced by LPBF tend to creep faster in the build direction, while texture and grain boundaries strengthen the transverse directions. However, when grain-boundary porosity and the consequent cavity growth are included in the model, the transverse directions begin to creep faster. In examining texture, the results indicate that spatially varying orientation arising from the build conditions increases anisotropy in the material, making it critical to account for orientation gradients in the material to accurately model its mechanical behavior. We also describe a material-model calibration campaign in which we calibrated the constitutive model specifically for LPBF 316H stainless steel at 725℃ for both solution-annealed and as-built conditions. Finally, these tools and techniques are used to model creep in microstructures representing different regions of an LPBF material with graded microstructure, owing to intentional variation in processing conditions. The creep simulation results show good agreement with experimental data across all three microstructures, with future work planned to study rupture in the material.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Persistent Current Simulation for CCT Testing Magnet Used in EIC

The Electron-Ion Collider (EIC), a powerful new facility to be built in the United States at the U.S. Department of Energy's Brookhaven National Laboratory in collaboration with Thomas Jefferson National Accelerator Facility, will explore the most fundamental building blocks of nearly all visible matter. Here, there are many different types of superconducting magnets near the interaction region (IR) of EIC. Due to space constraints and special lattice requirements, Tapered CCT (canted-cosine theta) magnets have been used for EIC. At beam injection, the magnetic field is only ~5.5% of the maximum operating field. Considerable field errors will be generated from persistent current in superconducting strands even using very fine filament for those superconductors. A tapered CCT demonstrator magnet has been built and tested successfully at BNL since July 2020 to evaluate the key technologies for future tapered CCT magnets. In October 2023, BNL team also measured the persistent current in this demonstrator magnet. To validate the persistent current simulation methods for CCT magnets in EIC, this paper used a full 3D Opera Model and measured magnetization data from superconducting strand for the simulation. Simulation results showed reasonable agreement with recent measurement results.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2026

Connect microstructure evolution to property degradation with validated simulation

Reliable material performance is required for plasma-facing material (PFM) candidates. Previous research has shown that plasma and neutron radiation exposure induces microstructural changes in PFMs; changes in thermal and electrical conductivities and in material hardening and embrittlement were also observed after neutron irradiation. These material property changes will negatively impact the performance of the PFMs in a fusion reactor. Despite the well-known connection between material microstructure, properties, and performance, there is a need for validated modeling capabilities connecting PFM property degradation with microstructural evolution under fusion-relevant conditions. We are developing a simulation capability to couple plasma-induced microstructural evolution to material property degradation. Our approach relies on deliberate mapping between individual simulation models and experimental characterization for validation. The open-source Multiphysics Object-Oriented Simulation Environment (MOOSE) software was used for this simulation capability development. A MOOSE phase-field model was coupled with the cluster dynamics code, Xolotl, to predict microstructural evolution. Microstructure characterization techniques, including scanning electron microscopy (SEM), transmission electron microscopy (TEM), and laser scanning confocal microscopy (LSCM) are used to validate these microstructural evolution simulations. Calculation of thermal and electrical conductivities with first principles simulations was performed for bulk material and for grain boundaries; these results are used within MOOSE models to calculate effective thermal and electrical conductivities as a function of grain characteristics. Thermoreflectance and four-probe techniques were employed to measure the thermal and electrical conductivities, respectively. A MOOSE crystal plasticity model was adapted to predict microstructure-sensitive deformation behavior, and X-ray diffraction (XRD) was used to collect bulk dislocation density data for validation. After individual simulation validation, these models are coupled to predict material property changes resulting from plasma exposure. We focused here on an experimental design to emphasize the separate effects of moderate thermal loads and plasma exposure using tungsten. Annealing of tungsten was performed under a protective environment for temperatures ranging from 500$^o$C to 1500$^o$C. The plasma exposure was completed in the Tritium Plasma Experiment at Idaho National Laboratory under a deuterium flux of 1e22 $\frac{D}{m^2s}$. This incremental approach is employed to build confidence in the modeling capability: separate-effects tests ensure that the models capture key mechanisms from single environmental conditions before predicting PFM property degradation under combined loads. We will show our early results from coupling these simulation models to predict PFM property changes from microstructural evolution. Comparisons of the simulation results with preliminary validation data will be discussed.

36 - MATERIALS SCIENCE↗
DOE OSTI2025

Exploring the Potential of ASHRAE Guideline 36 in District Cooling Systems: Preprint

ASHRAE Guideline 36-2021 (G36) provides high-performance control sequences for all-air and hydronic HVAC systems, and it has proven effective at reducing energy use for single building all-air equipment. The most recent version of G36 included control sequences for water-cooled chiller plants, which can be used in district cooling systems (DCSs). Despite not being a traditional application of G36 controls, DCSs could benefit from energy savings that G36 control sequences have demonstrated in single building systems. We therefore investigate the possibility to extend G36 chiller plant control from a single building to district cooling using a real-world district cooling system in Boulder, Colorado as a case study. Four timeframes representing low to peak loads are simulated and analyzed to compare energy use of the district cooling system for three control sequences. Results show that although G36 chiller plant sequences can be applied to DCSs, further analysis and potentially control optimization is needed to ensure energy savings compared to default controls.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2026

A Survey on the Expanding Scope and Interdisciplinary Opportunities for Processing-in-Memory Techniques

Processing-in-Memory (PIM) is emerging as a practical path to overcome the limitations of traditional von Neumann architectures. At its core, PIM systems implement computing primitives such as logic operations and multiply-accumulate acceleration through compute-in-memory, near-memory processing, or hybrid designs. The role of memory cells varies widely across technologies, acting as inputs, outputs, or analog accumulators through bit-lines and sense amplifiers. This diversity creates trade-offs in precision, bandwidth, latency, and programmability, making it difficult to build a unified understanding on the progress of the field. In this survey, we organize recent advances of PIM into three areas. First, we discuss the progress on the architectural optimizations of PIM and its integration with both DRAM and emerging non-volatile memories. Second, we examine how PIM is being used to accelerate key computing domains, including generative AI workloads and high-performance kernels, along with new approaches. Third, we highlight the growing adoption of PIM in computational sciences, where it is being applied to solve interdisciplinary problems such as genome analysis, mRNA quantification, mass spectrometry, quantum circuit simulation, wave modeling, and secure computation. Finally, we synthesize the major challenges that continue to slow PIM adoption, including manufacturing constraints, power delivery, thermal reliability, data consistency, runtime and memory-management coordination, and the difficulty of building portable software abstractions without sacrificing commercial viability. This work provides an updated, structured perspective on PIM’s potential across computing and computational sciences and the barriers that must be solved for it to reach its full impact.

Asifuzzaman, Kazi [Oak Ridge National Laboratory (↗
DOE OSTI2024

Simple strategy for the simulation of axially symmetric large-area metasurfaces

Metalenses are composed of nanostructures for focusing light and have been widely explored in many exciting applications. However, their expanding dimensions pose simulation challenges. We propose a method to simulate metalenses in a timely manner using vectorial wave and ray tracing models. We sample the metalens’s radial phase gradient and locally approximate the phase profile by a linear phase response. Each sampling point is modeled as a binary blazed grating, employing the chosen nanostructure, to build a transfer function set. The metalens transmission or reflection is then obtained by applying the corresponding transfer function to the incoming field on the regions surrounding each sampling point. Fourier optics is used to calculate the scattered fields under arbitrary illumination for the vectorial wave method, and a Monte Carlo algorithm is used in the ray tracing formalism. We validated our method against finite-difference time domain simulations at 632 nm, and we were able to simulate metalenses larger than 3000 wavelengths in diameter on a personal computer.

Martins, Augusto (ORCID:0000000295546481)↗
DOE OSTI2024

Simulating charged defects at database scale

Point defects have a strong influence on the physical properties of materials, often dominating the electronic and optical behavior in semiconductors and insulators. The simulation and analysis of point defects is, therefore, crucial for understanding the growth and operation of materials, especially for optoelectronics applications. In this work, we present a general-purpose Python framework for the analysis of point defects in crystalline materials as well as a generalized workflow for their treatment with high-throughput simulations. The distinguishing feature of our approach is an emphasis on a unique, unit cell, structure-only, definition of point defects which decouples the defect definition, and the specific supercell representation used to simulate the defect. This allows the results of first-principles calculations to be aggregated into a database without extensive provenance information and is a crucial step in building a persistent database of point defects that can grow over time, a key component toward realizing the idea of a “defect genome” that can yield more complex relationships governing the behavior of defects in materials. We demonstrate several examples of the approach for three technologically relevant materials and highlight current pitfalls that must be considered when employing these methodologies as well as their potential solutions.

36 MATERIALS SCIENCE↗