Results for “Open source” — Page 50

DOE OSTI2025

HydraGNN v4.0

The new version of HydraGNN v4.0 provides additional core capabilities, such as: Inclusion of multi-body atomistic cluster expansion MACE, polarizable atom interaction neural network PAINN, and equivariant principal neighborhood aggregation (PNAEq) among the message passing layers supported -Inclusion of graph transformers to directly model long-range interactions between nodes that are distant in the graph topology Integration of graph transformers with message passing layers by combining the graph embedding generated by the two mechanisms, which allows for an improved expressivity of the HydraGNN architecture Improved re-implementation of multi-task learning (MTL) to allow its use for stabilized training across imbalanced, multi-source, multi-fidelity data Introduction of multi-task parallelism, a newly proposed type of model parallelism specifically for MTL architectures, which allows to dispatch different output decoding heads to different GPU devices Integration of multi-task parallelism with pre-existing distributed data parallelism to enable a 2D parallelization for distributed training Improved portability of the distributed training across Intel GPUs, which has been testes on ALCF exascale supercomputer Aurora Inclusion of 2-level fine-grained energy profilers portable across NVIDIA, AMD, and Intel GPUs to monitor the power and energy consumption associated with different functions executed by the HydraGNN code during data pre-load and training Restructuring of previous examples and inclusion of new sets of examples to illustrate the download, preprocess, and training of HydraGNN models on new large-scale open-source datasets for atomistic materials modeling (e.g., Alexandria, Transition1x, OMat24, OMol25)

Lupo Pasini, Massimiliano [Oak Ridge National Labo↗

DOE OSTI2023

Machine Learning Benchmarks for the Classification of Equivalent Circuit Models from Electrochemical Impedance Spectra

Analysis of Electrochemical Impedance Spectroscopy (EIS) data for electrochemical systems often consists of defining an Equivalent Circuit Model (ECM) using expert knowledge and then optimizing the model parameters to deconvolute various resistance, capacitive, inductive, or diffusion responses. For small data sets, this procedure can be conducted manually; however, it is not feasible to manually define a proper ECM for extensive data sets with a wide range of EIS responses. Automatic identification of an ECM would substantially accelerate the analysis of large sets of EIS data. We showcase machine learning methods to classify the ECMs of 9,300 impedance spectra provided by QuantumScape for the BatteryDEV hackathon. The best-performing approach is a gradient-boosted tree model utilizing a library to automatically generate features, followed by a random forest model using the raw spectral data. A convolutional neural network using boolean images of Nyquist representations is presented as an alternative, although it achieves a lower accuracy. We publish the data and open source the associated code. The approaches described in this article can serve as benchmarks for further studies. A key remaining challenge is the identifiability of the labels, underlined by the model performances and the comparison of misclassified spectra.

25 ENERGY STORAGE↗

DOE OSTI2025

Logical error rates for the surface code under a mixed coherent and stochastic circuit-level noise model inspired by trapped ions

With fault-tolerant quantum computing (FTQC) on the horizon, it is critical to understand sources of logical errors in plausible hardware implementations of quantum error-correcting codes. Detailed error modeling of computational instructions on particular FTQC architectures will enable the better prediction of error propagation in FT-encoded quantum circuits while revealing where greater attention is needed in hardware design. In this work, we consider logical error rates for the surface code implemented on a hypothetical grid-based trapped-ion quantum charge-coupled device architecture. Specifically, we construct logical channels for the idling surface code and examine its diamond error under a mixed coherent and stochastic circuit-level noise model inspired by trapped ions. We include the coherent dephasing noise that is known to accumulate during physical qubit idling and transport in these systems, determining idling and transport durations using the time-resolved output of an open-source trapped-ion surface code compiler. To estimate expectation values of logical Pauli observables following hardware circuits containing non-Clifford sources of noise, we utilize a Monte Carlo technique to sample from an underlying quasiprobability distribution of Clifford circuits that we independently simulate in a phase-sensitive fashion. We verify error suppression up to code distance 𝑑 = 11 at coherent dephasing rates near and below those of current-generation trapped-ion quantum computers and find that logical error rates align with those of analogous fully stochastic simulations in this regime. Exploring higher dephasing rates at 𝑑 = 3−5, we find evidence for growing coherent rotations about all three logical Pauli axes, increased diagonal logical error process matrix elements relative to those of stochastic simulations, and a reduced dephasing rate threshold. Overall, our work paves a way toward realistic hardware emulation of small fault-tolerant quantum processes, e.g., members of an FTQC instruction set.

Quantum benchmarking↗

DOE OSTI2022

NRAP-Open-IAM: Generic Aquifer Component Development and Testing

The Generic Aquifer Model calculates the concentrations of dissolved salt and dissolved CO 2 surrounding a leaking legacy well. The Generic Aquifer model can also estimate the size of an “impact plume” where concentration changes exceed user-specified thresholds. The model is a component of NRAP-Open-IAM, an open-source Integrated Assessment Model (IAM) developed by the National Risk Assessment Partnership (NRAP) to perform risk assessment for geologic CO 2 storage. The input parameters were selected to cover a wide range of groundwater aquifers and leakage rates. The generic aquifer model was developed using a generative adversarial deep learning network, trained using a large synthetic dataset of STOMP multiphase flow simulations. The deep learning model predictions of dissolved salt and dissolved CO 2 in the aquifer compare well to the original STOMP simulation results. The extent of aquifer impacted by leaking CO 2 or brine is calculated using a user-defined mass fraction threshold. The aquifer impact volumes calculated based on STOMP simulation results compare well to those calculated based on the deep learning model. In a provided python script, gridded observation results from the generic aquifer component of NRAP-Open-IAM are converted to HDF5 format files for monitoring design with the DREAM code.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2025

An Open Benchmark of One Million High-Fidelity Cislunar Trajectories

Cislunar space spans from geosynchronous altitudes to beyond the Moon and will underpin future exploration, science, and security operations. We describe and release an open dataset of one million numerically propagated cislunar trajectories generated with the open-source Space Situational Awareness Python package (SSAPy). The model includes high-degree Earth/Moon gravity, solar gravity, and Earth/Sun radiation pressure; other planetary gravities are omitted by design for computational efficiency. Initial conditions uniformly sample commonly used osculating-element ranges, and each trajectory is propagated for up to six years under a single, fixed start epoch. The dataset is intended as a reusable benchmark for method development (e.g., space domain awareness, navigation, and machine-learning pipelines), a reference library for statistical studies of orbit families, and a starting point for community-driven extensions (e.g., alternative epochs). We report empirically observed stability trends (e.g., a band near ~5 GEO and persistence of some co-orbital classes including L4/L5 librators) as dataset descriptors rather than new dynamical results. The chief contribution is the scale, fidelity, organization (CSV/HDF5 with full state time series and metadata), and open availability, which together lower the barrier to comparative and data-driven studies in the cislunar regime.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Combustion of petroleum-based transportation fuels and their blends with biofuels: a new approach for developing surrogates and understanding the effects of blending

Accurate and versatile reaction mechanisms are necessary to simulate combustion of transportation fuels blended with biofuels for improving fuel efficiency, reducing fuel consumption and mitigating the formation and emissions of combustion products harmful to the atmosphere. This project involved a combined effort of simulation and experimentation of liquid fuel burning using a combustion configuration amenable to numerical modeling with a level of detail not previously achieved for blends of biofuels with gasoline certification and surrogate fuels. The configuration of an isolated droplet burning under conditions where gas transport arises solely from fuel evaporation was selected as the platform for experiments and numerical modeling. The spherical symmetry and one-dimensional gas transport that results enabled simulating the droplet burning process with an precedented level of detail. Processes associated with unsteady gas and liquid transport, formation of particulate and gaseous products, radiation, multicomponent phase equilibrium at the droplet surface and moving boundary effects from droplet evaporation, were incorporated in a single numerical framework. The numerical model was based on the open source code OPENSmoke++ (OS) adapted to incorporate the effects noted above. In addition to simulation, an experimental design was developed for the isolated droplet configuration to acquire the data needed for validating the numerical model. Several broad accomplishments of the project were the following: demonstrating generally excellent agreement between measured and simulated combustion parameters for the fuel blends examined that included mixtures of heptane and isobutanol as a model system, and surrogates comprised of up to seven miscible components mixed with ethanol or isobutanol as representative biofuel additives; using a new approach to validate reaction mechanisms of biofuel blends which incorporated fuel evaporation into the process along with developing an experimental design for acquiring data to compare with simulations; and showing that a wealth of information could be obtained on the combustion physics of biofuels from experiments requiring volumes on the order of only nanoliters at a time thus opening the way to evaluating biofuels synthesized by new processes early in development.

02 PETROLEUM↗

DOE OSTI2024

Interactive CAD Layout of Reflection-Based Mirror Metrology Systems

Explore the source record for details and available documents.

Brimigion, Felicia Marie↗

DOE OSTI2022

Newton trust-region methods with primary variable switching for simulating high temperature multiphase porous media flow

Coupling multiphase flow with energy transport due to high temperature heat sources introduces significant new challenges since boiling and condensation processes can lead to dry-out conditions with subsequent re-wetting. The transition between two-phase and single-phase behavior can require changes to the primary dependent variables adding discontinuities as well as extending constitutive nonlinear relations to extreme physical conditions. Practical simulations of large-scale engineered domains lead to Jacobian systems with a very large number of unknowns that must be solved efficiently using iterative methods in parallel on high-performance computers. Performance assessment of potential nuclear repositories, carbon sequestration sites and geothermal reservoirs can require numerous Monte-Carlo simulations to explore uncertainty in material properties, boundary conditions, and failure scenarios. Due to the numerical challenges, standard NR iteration may not converge over the range of required simulations and require more sophisticated optimization method like trust-region. In this study, we use the open-source simulator PFLOTRAN for the important practical problem of the safety assessment of future nuclear waste repositories in the U.S. DOE geologic disposal safety assessment Framework. The simulator applies the PETSc parallel framework and a backward Euler, finite volume discretization. We demonstrate failure of the conventional NR method and the success of trust-region modifications to Newton’s method for a series of test problems of increasing complexity. Trust-region methods essentially modify the Newton step size and direction under some circumstances where the standard NR iteration can cause the solution to diverge or oscillate. Furthermore, we show how the Newton Trust-Region method can be adapted for Primary Variable Switching (PVS) when the multiphase state changes due to boiling or condensation. The simulations with high-temperature heat sources which led to extreme nonlinear processes with many state changes in the domain did not converge with NR, but they do complete successfully with the trust-region methods modified for PVS. This implementation effectively decreased weeks of simulation time needing manual adjustments to complete a simulation down to a day. Finally, we show the strong scalability of the methods on a single node and multiple nodes in an HPC cluster.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Constraining Mornings and Evenings on Distant Worlds: A new Semianalytical Approach and Prospects with Transmission Spectroscopy

The technique of transmission spectroscopy—the variation of a planetary radius with wavelength due to opacity sources in the planet’s terminator region—has been one of the most successful in the characterization of exoplanet atmospheres to date, providing key insights into the composition and structure of these distant worlds. A common assumption made when using this technique, however, is that the variations are the same in the entire terminator region. In reality, the morning and evening terminators might have distinct temperature, pressure, and thus compositional profiles due to the inherent 3D nature of the planet, which would, in turn, give rise to different spectra on each side of it. Constraining those might be fundamental for our understanding of not only the weather patterns in these distant worlds but also the planetary formation signatures that might only be possible to extract once these features are well understood. Motivated by this physical picture, in this work, we perform a detailed study of the observational prospects of detecting this effect. We present an open-source semianalytical framework with which this information can be extracted directly from transit light curves and perform a detailed study of the prospects of detecting the effect with current missions, such as TESS, and upcoming ones, such as JWST. Our results show that these missions show great promise for the detection of this effect. Transmission spectroscopy studies with JWST, in particular, could provide spectra of each of the limbs, allowing us to convey 3D information previously accessible only via phase curves.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

DOE OSTI2021

The research into the propagation law of the shock wave of a gas explosion inside a building

Based on the dissipation rate conservation equations of turbulent kinetic energy in the k‐ ε turbulence model, a complicated three‐dimensional finite element model of a kitchen filled with gas mixture is developed by using the open source field operation and manipulation (OpenFOAM). Two representative kitchens were used to investigate the propagation law of the shock wave of a gas explosion inside a building by considering the key characteristics of the blast shock wave. The influence of some crucial parameters, such as initial conditions and kitchen parameters, on the properties of the blast shock wave is investigated. The basic steps to predict the peak pressure of the blast shock wave are given in consideration of the initial condition and the kitchen whilst the injury effect of the blast shock wave on the humans and animals is evaluated. The research results indicate that the pressure time history and the peak pressure space distribution are greatly influenced by the kitchen design layout. The coupled interaction between the initial temperature and gas volume concentration, especially at the upper and lower explosion limits of the gas, significantly affects the peak pressure. The peak pressure varies significantly with the opening and the buffer; however, it has little relation with the width, length, and height of the kitchen. The proposed method can accurately and effectively predict the peak pressure of the blast shock wave inside buildings. In terms of the peak pressure space distribution of the explosion shock wave, the peak pressure is much higher than the threshold of the killing pressure, which is unsafe for the humans and animals in the building.

Lin, Shu-Chao↗

DOE OSTI2025

Value of Information App (Value of Information App for Binary Geothermal Decisions and Binary Geothermal Possibilities) (Negative/Positive) [SWR-25-15]

Code base to run Streamlit Value of Information App for binary decision with geothermal techno economics. An open-source VOI app that models binary decisions (e.g. do something (drill) or walk away (do nothing)) and binary geothermal scenarios (positive or negative) has been developed. Users can input their anticipated economic values (profits or losses) directly into the value matrix to represent all four combinations of these actions and geothermal possibilities. VOI in general requires probabilities to be assigned for “probability of success”, or probability of experiencing a positive geothermal scenario versus negative. The users of the App can toggle this probability of success both in the demo problem and in the Value of Imperfect Information problem. The VOI App allows users to upload their own labeled data to evaluate how well it allows them to distinguish between positive versus negative sites. We have been using IGNENIOUS data to test and demonstrate; industry members have prepared their own labeled data, and have present their examples from diverse use cases at a conference workshop. The VOI App is open to the public at: https://voigeothermalrising.streamlit.app

Trainor-Guitton, Whitney [National Renewable Energ↗

DOE OSTI2023

A Machine Learning Framework to Deconstruct the Primary Drivers for Electricity Market Price Events

As the electricity grid is moving towards a 100% Renewable Energy Source Bulk Power Grid, the overall operations of the power system operations and electricity markets are changing. The electricity markets are not only dispatching resources economically but also taking into account various controllable actions like renewable curtailment, transmission congestion mitigation, and energy storage optimization to make sure the grid is operating reliably. As a result, price formations in electricity markets have become quite complex. Traditional root cause analysis and statistical approaches are rendered inapplicable to analyze and infer the main drivers behind price formation in the modern grid and markets with variable renewable energy (VRE). In this paper, we propose a machine learning analysis framework to deconstruct some primary drivers for price formation in modern electricity markets with high renewable energy and the outcomes can be utilized for various critical aspects of market design, renewable dispatch and curtailment, operations, and cyber-security applications. The framework can be applied to any ISO or market data and in this paper it is applied to open-source publicly available datasets from California Independent System Operator (CAISO) and ISO New England.

machine learning (ML), electricity markets, Renewa↗

DOE OSTI2022

Quantum-Accurate Multiscale Modeling of Shock Hugoniots, Ramp Compression Paths, Structural and Magnetic Phase Transitions, and Transport Properties in Highly Compressed Metals

Fully characterizing high energy density (HED) phenomena using pulsed power facilities (Z machine) and coherent light sources is possible only with complementary numerical modeling for design, diagnostic development, and data interpretation. The exercise of creating numerical tests, that match experimental conditions, builds critical insight that is crucial for the development of a strong fundamental understanding of the physics behind HED phenomena and for the design of next generation pulsed power facilities. The persistence of electron correlation in HED materials arising from Coulomb interactions and the Pauli exclusion principle is one of the greatest challenges for accurate numerical modeling and has hitherto impeded our ability to model HED phenomena across multiple length and time scales at sufficient accuracy. An exemplar is a ferromagnetic material like iron, while familiar and widely used, we lack a simulation capability to characterize the interplay of structure and magnetic effects that govern material strength, kinetics of phase transitions and other transport properties. Herein we construct and demonstrate the Molecular-Spin Dynamics (MSD) simulation capability for iron from ambient to earth core conditions, all software advances are open source and presently available for broad usage. These methods are multi-scale in nature, direct comparisons between high fidelity density functional theory (DFT) and linear-scaling MSD simulations is done throughout this work, with advancements made to MSD allowing for electronic structure changes being reflected in classical dynamics. Main takeaways for the project include insight into the role of magnetic spins on mechanical properties and thermal conductivity, development of accurate interatomic potentials paired with spin Hamiltonians, and characterization of the high pressure melt boundary that is of critical importance to planetary modeling efforts.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2026

Use of Hardware-in-the-Loop to De-Risk Field Deployment of Hydrogen Assets

Grid-forming assets are required in microgrids to act as voltage-frequency masters. These grid-forming assets can operate in two modes of operation: grid-following mode and grid-forming mode. In grid-following mode of operation, these assets will follow real power and reactive power setpoints and in grid-forming mode of operation these assets will follow voltage and frequency setpoints. Traditionally, diesel generators or natural gas-based generators are widely used to act as a voltage-frequency master. However, many utilities are aiming to replace generators with grid forming-inverters supplied by solar photovoltaics (PV), batteries or fuel cells. Since grid-forming assets need a long-term reliable energy source, fuel cells are a reasonable and viable choice to supply the grid-forming inverters, but some of the challenges facing the wide deployment of grid-forming fuel cell inverters need to be addressed. Specifically, in our proposed work, we aim to focus on the interconnection and interoperability requirements of grid-forming fuel cell inverters. Currently, state-of-the-art fuel cell inverters follow the general interconnection requirements of distributed energy resources (DERs) and general interoperability requirements of DERs, but these requirements were built with PV and battery systems in mind. Fuel cells have different operational requirements, and therefore these requirements need to be appropriately modified for the grid operators to use. These additional steps add to the investment and operational cost to the grid operators. Through the ARIES platform, this proposed project aims to bridge this gap and use power hardware-in-the-loop (PHIL) and controller hardware-in-the-loop (CHIL) experiments to inform the creation of open-source interconnection and interoperability information that can aid in faster and cheaper installation and operation of grid-forming fuel cell inverters.

08 HYDROGEN↗

DOE OSTI2023

Validation of Interconnection and Interoperability of Grid-Forming Inverters Sourced by Hydrogen Technologies in View of 100% Renewable Microgrids

Grid-forming assets are required in microgrids to act as voltage-frequency masters. These grid-forming assets can operate in two modes of operation: grid-following mode and grid-forming mode. In grid-following mode of operation, these assets will follow real power and reactive power setpoints and in grid-forming mode of operation these assets will follow voltage and frequency setpoints. Traditionally, diesel generators or natural gas-based generators are widely used to act as a voltage-frequency master. However, many utilities are aiming to replace generators with grid forming-inverters supplied by solar photovoltaics (PV), batteries or fuel cells. Since grid-forming assets need a long-term reliable energy source, fuel cells are a reasonable and viable choice to supply the grid-forming inverters, but some of the challenges facing the wide deployment of grid-forming fuel cell inverters need to be addressed. Specifically, in our proposed work, we aim to focus on the interconnection and interoperability requirements of grid-forming fuel cell inverters. Currently, state-of-the-art fuel cell inverters follow the general interconnection requirements of distributed energy resources (DERs) and general interoperability requirements of DERs, but these requirements were built with PV and battery systems in mind. Fuel cells have different operational requirements, and therefore these requirements need to be appropriately modified for the grid operators to use. These additional steps add to the investment and operational cost to the grid operators. Through the ARIES platform, this proposed project aims to bridge this gap and use power hardware-in-the-loop (PHIL) and controller hardware-in-the-loop (CHIL) experiments to inform the creation of open-source interconnection and interoperability information that can aid in faster and cheaper installation and operation of grid-forming fuel cell inverters.

grid-forming↗

DOE OSTI2024

Validation of Interconnection and Interoperability of Grid-Forming Inverters Sourced by Hydrogen Technologies in View of 100% Renewable Microgrids

Grid-forming assets are required in microgrids to act as voltage-frequency masters. These grid-forming assets can operate in two modes of operation: grid-following mode and grid-forming mode. In grid-following mode of operation, these assets will follow real power and reactive power setpoints and in grid-forming mode of operation these assets will follow voltage and frequency setpoints. Traditionally, diesel generators or natural gas-based generators are widely used to act as a voltage-frequency master. However, many utilities are aiming to replace generators with grid forming-inverters supplied by solar photovoltaics (PV), batteries or fuel cells. Since grid-forming assets need a long-term reliable energy source, fuel cells are a reasonable and viable choice to supply the grid-forming inverters, but some of the challenges facing the wide deployment of grid-forming fuel cell inverters need to be addressed. Specifically, in our proposed work, we aim to focus on the interconnection and interoperability requirements of grid-forming fuel cell inverters. Currently, state-of-the-art fuel cell inverters follow the general interconnection requirements of distributed energy resources (DERs) and general interoperability requirements of DERs, but these requirements were built with PV and battery systems in mind. Fuel cells have different operational requirements, and therefore these requirements need to be appropriately modified for the grid operators to use. These additional steps add to the investment and operational cost to the grid operators. Through the ARIES platform, this proposed project aims to bridge this gap and use power hardware-in-the-loop (PHIL) and controller hardware-in-the-loop (CHIL) experiments to inform the creation of open-source interconnection and interoperability information that can aid in faster and cheaper installation and operation of grid-forming fuel cell inverters.

controller hardware-in-the-loop↗

DOE OSTI2023

Update to the Microcontroller Benchmark for Radiation Testing

LANL developed a benchmark of software code for radiation testing of microprocessors several years ago, and it was published under an open-source license on GitHub. Publishing the software is necessary for other researchers to adopt and implement this benchmark for radiation testing of other microprocessors to standardize test practices so that test data can be compared across different microprocessors. The original codes have been used several times by other organizations to test a wide range of microcontrollers and microprocessors. After several years of research, LANL is ready to update the benchmark. Changes include: 1. Addition of new codes that allow common software codes to be tested, 2. Addition of new codes that instrument more microprocessor circuitry, 3. Addition of input patterns that allow for a more compressive understanding of how the memory layout affects the sensitivity to radiation-induced faults and better use of automated test pattern generation standards, and 4. Modification of current codes for faster and more resilient detection, reporting and correction of radiation-induced faults. These codes have been tested by LANL researchers over the last few years, which has been published in the open literature. As the code base for the new benchmarks are stable, it is time to release the update to the GitHub repository, where the original codes were released.

Quinn, Heather↗

DOE OSTI2025

Model form and sensitivity analysis of CALPHAD-based nucleation models in b-stabilized Ti alloys

Accurate prediction of α-phase nucleation and growth in β-stabilized titanium alloys is crucial for designing heat treatments to optimize mechanical properties in additively manufactured lightweight components. Ideally, predictions of nucleation and growth would incorporate both top-down observations of past experimental heat treatments and bottom-up modeling of phase transformations; however, the appropriate method of combining these information sources is not self-evident. Combining top-down and bottom-up information requires a unified form of model that can connect between spatiotemporal scales, as well as sets of fitting parameters that can be identified by each data source. The selection of which parameters to fit to which data source can be made based on expert opinion, or by performing a sensitivity analysis. In solid-solid nucleation, direct observation of the nucleation and growth process is challenging. Most data on the heat treatment-controlled phase transformations are not in-situ. To predict the process and outcome of the nucleation, growth and coarsening of precipitates, theoretical models of the nucleation pathway are used to bridge the gap. Many sources of uncertainty affect the modeling of this nucleation process. It can be influenced by small variations in the thermomechanical processing history, chemical composition, and initial microstructure. If molecular dynamics (MD) simulations are used to determine thermodynamic quantities and inform CALPHAD modeling, additional uncertainty can be introduced and accounted for using Bayesian methods. Top-down uncertainties require additional steps to quantify. The influence of nucleation model form on the sensitivity of predictions to input parameters and physical conditions is the focus of this study. Classical nucleation theory (CNT) allows modeling to formulate the nucleation as homogeneous or, more commonly, heterogeneous. Non-classical nucleation models are also increasingly explored as a means of reconciling top-down and bottom-up data. In this study, the sensitivity of the intragranular nucleation of α in a β-annealed, slow-cooled aging (BASCA) heat treatment of β-stabilized Ti5553 alloy is explored using CNT and both heterogeneous and homogeneous assumptions. The Kampmann-Wagner Numerical model of precipitate nucleation and growth is employed. Using open-source tools (pyCalphad and thermodynamic modeling of TiMo as a surrogate system, a sensitivity analysis is performed to measure variations in key parameters, including chemical driving force, interfacial energy, and diffusivity, as they relate to predictions of precipitate number density. The inclusion of top-down and bottom-up data in selection of nucleation model form is discussed.

Rodriguez Negron, A. M.↗