Alloy Development for Energy Technologies: ICME Gap Analysis: ICME Tools, Data, and Materials Design
Sponsored by: TMS Materials Processing and Manufacturing Division, TMS: Integrated Computational Materials Engineering Committee
Program Organizers: Ram Devanathan, Pacific Northwest National Laboratory; Raymundo Arroyave, Texas A & M University; Carelyn Campbell, National Institute of Standards and Technology; James Saal, Citrine Informatics
Monday 8:30 AM
March 20, 2023
Room: Sapphire I
Location: Hilton
Session Chair: Ram Devanathan, Pacific Northwest National Laboratory; James Saal, Citrine Informatics; Carelyn Campbell, National Institute of Standards and Technology; Raymundo Arroyave, Texas A & M University
8:30 AM Invited
Materials-by-Design Utilizing ICME Tools and Crucial Next-generation Needs: Amit Behera1; Yu Lin1; Noriaki Arai1; Greg Olson1; 1QuesTek Innovations LLC
The utility of ICME tools towards alloy design and manufacturing process development in several application fields has been definitively established over the last two decades. QuesTek Innovations has been a front-runner in applying thermodynamics-based tools towards its Materials-By-Design approach to design, develop and qualify alloys for wide range of industries including those for energy technologies. These developments span different manufacturing routes ranging from traditional cast wrought methods to advanced additive manufacturing techniques. In the current talk, the approach of computationally designing materials using thermodynamic and kinetic modeling tools will be discussed taking instances from ongoing or recently completed projects at QuesTek. This will include development of high-performance steels, cermet materials, coating materials for relevant applications. Key needs for continued progress of the ICME-based approach such as integrated software platforms, reliable models, accurate data etc. to alloy development will be reviewed.
9:00 AM Invited
Theory-guided Design of High-strength, Ductile Multi-principal-element Alloys with Validation for High-temperature Energy Technologies: Duane Johnson1; Prashant Singh2; Andrey Smirnov2; 1Iowa State University; 2Ames Laboratory
For ICME accelerated design and development of multiple-principal-elements alloys (MPEAs), including refractory-based as promising materials for next-generation energy technologies, we present a theory-guided approach in down-selecting high-temperature MPEAs having high-strength and ductility. We showcase simple quantitative metrics to predict and to assess rapidly properties for arbitrary solid-solution alloys, in particular strength and ductility. For example, the intrinsic strength of any solid-phase metal (single- and poly-crystal and amorphous) is obtained directly from a physical metric available from any density-functional theory (DFT) code. For design, these predictions inform bulk combinatorial synthesis and characterization to verify down-selection of superior mechanical properties, or other properties including catalysis. Examples for numerous systems will be discussed.
9:30 AM
Phase Field Dislocation Dynamics Modeling of Shearing Modes in Ni2(Cr,Mo,W)-containing HAYNES® 244® Superalloy: Thomas Mann1; Michael Fahrmann2; Marisol Koslowski1; Michael Titus1; 1Purdue University; 2Haynes Intl.
Ordered intermetallic precipitates used as the primary strengthening phases in Ni-based superalloys have unique dislocation dynamics due to the symmetry of the lattice and energetics of dislocation motion. We first establish the generalized stacking fault energy (GSFE) surface of the body-centered orthorhombic Ni2(Cr,Mo,W) precipitates in HAYNES® 244® utilizing Density Functional Theory. The GSFE surface was then input into Phase Field Dislocation Dynamics simulations to determine the Peierls-Nabarro barrier for dislocation motion in the precipitate, the threshold stress for dislocations to penetrate the precipitate interface, and the critical stress required for Orowan bowing through a deformable precipitate. These results will be compared to existing semi-analytical models in the presentation. Finally, we will present preliminary work on multi-precipitate simulations which indicate a strong dependence of precipitate variant orientation and spacing on critical shearing stresses. We will conclude by presenting alloy design strategies that optimize GSFE to further increase the critical shear stress.
9:50 AM
Phase-field Modeling of Aluminum Foam Based on Molecular Dynamics Simulations: Chaimae Jouhari1; Yucheng Liu1; Doyl Dickel2; 1South Dakota State University; 2Mississippi State University
This paper presents a phase-field model that is consistent with the multiphase system of aluminum foam to predict the microstructural evolution involved in the foaming process of the aluminum foam and its final microstructure. The phase-field model characterizes the microstructure of the foam material with a set of material constants calibrated through experiments and molecular dynamics (MD) calculations. A series of MD simulations were performed on a group of aluminum and silicon (Al-Si) atoms, whose potentials were defined using the angular dependent potential (ADP). The MD results such as diffusion, and specific heat capacity are used as input parameters for the developed phase-field model. The developed phase field model will predict the microstructural evolution of metal foams during foaming processes and will be further used to establish a multiscale computational framework that bridges the process, structure, property and performance of metal foams.
10:10 AM Break
10:30 AM Invited
Filling Data Gaps with ICME Tools and Identifying Data Gaps in ICME Tools: A Case Study in Precipitation Kinetics
: Paul Mason1; Taiwu Yu1; Carl-Magnus Lancelot2; Thomas Barkar2; 1Thermo-Calc Software Inc.; 2Thermo-Calc Software AB
Materials scientists and engineers rely on good data to make decisions. Where these data do not exist experimentally, they turn to models to fill the gaps and the ICME community has had success in developing Process-structure-property-performance models which allow these gaps to be closed. However, such models are often developed with limited datasets around narrow composition spaces or temperatures that limit their use. Physics based models often have parameters which, although based in a physical conceptualization, are inferred or hard to measure directly. For example, CALPHAD models can predict volume fraction, average size of precipitates as well as the sequence of precipitation for different heat treatments and alloy chemistries. However, the interfacial energy is an important parameter for these simulations which is hard to quantify. This presentation will discuss modeling precipitation and yield strength of IN718 as an example of the advantages and challenges of such approaches.
11:00 AM Invited
Electronic NIST/TRC Resource for Thermophysical Property Data of Metal Systems: Boris Wilthan1; 1NIST
The presented NIST database from the Thermodynamics Research Center (TRC) provides an online infrastructure for thermophysical property data (e.g. Enthalpy, viscosity, electrical resistivity, …) of mostly unary, binary, and ternary systems. It is publicly accessible at http://trc.nist.gov/metals_data (DOI: 10.18434/M32153) and free of charge for non-commercial users. All data is captured in a well-structured machine-readable format and includes metadata that makes it easy to find, for both, humans and computers. Due to its free nature, it can easily be integrated with other applications and can be queried via a web user interface or an Application Programming Interface (RESTful API).This presentation provides an update on the data coverage provided and how this effort improves the quality of published information and prevents the propagation of erroneous data. It highlights how to access the data programmatically for larger scale applications via our API and discusses the data format used in detail.
11:30 AM
Towards FAIR Simulation Workflows: nanoHUB’s Sim2Ls and ResultsDB: Juan Verduzco1; Daniel Mejia1; Steven Clark2; David Farache1; Alejandro Strachan1; 1Purdue University; 2University of California San Diego
Development of shared materials data infrastructure is key to achieve efficient materials discovery and exploration. While there have been significant advances towards FAIR data, computational science and engineering workflows are often poorly documented and often unavailable. Additionally, barriers of computational expertise, access to specialized software, and usability further hinder reproducibility and stifle progress. In this work, we explore nanoHUB’s Sim2Ls (simtools), a novel library that allows researchers to create and share end-to-end computational workflows with well-defined and verified inputs and outputs. We also introduce a queryable results database that allows for efficient caching, storage, exploration, and visualization of simulation results. Finally, we demonstrated the use of these resources in an active learning workflow paired with molecular dynamics for the exploration of high-temperature multi-principal component alloys.