Simulations/Experiments Integration for Next Generation Hypersonic Materials: Session I
Sponsored by: TMS Structural Materials Division, TMS: Alloy Phases Committee, TMS: High Temperature Alloys Committee, TMS: Refractory Metals & Materials Committee
Program Organizers: Thomas Voisin, Lawrence Livermore National Laboratory; Jibril Shittu, Lawerence Livermore National Laboratory; Aurelien Perron, Lawrence Livermore National Laboratory; Joseph McKeown, Lawrence Livermore National Laboratory; Raymundo Arroyave, Texas A&M University
Wednesday 8:30 AM
March 22, 2023
Room: Sapphire I
Location: Hilton
Session Chair: Thomas Voisin, Lawrence Livermore National Laboratory; Aurelien Perron, Lawrence Livermore National Laboratory; Jibril Shittu, Lawrence Livermore National Laboratory
8:30 AM Introductory Comments
8:35 AM Invited
Simultaneous Bayesian Calibration of Strength, Kinetics, and Phase Boundaries: William Schill1; Ryan Austin1; Kathleen Schmidt1; Jon Belof1; Justin Brown2; Nathan Barton1; 1Lawrence Livermore National Laboratory; 2Sandia
Ramp-driven compression-release experiments offer possibilities to explore material response under conditions distinct from those accessed by shock-driven loading conditions. For a material undergoing phase transformation, the problem of material model identification from experimental measurement is made substantially more complex by the need to untangle not only elasticity and plasticity, but also features introduced by the phase transformation. Tin exhibits a complex phase diagram within a relatively accessible range of temperature and pressures. Moreover, under extreme loading conditions, equilibrium phase transition modeling appears insufficient, suggesting the presence of important kinetic processes. In this study, we construct a full forward model of the experiment and simulation results are compared to recent observations of Sn response in ramp-driven compression-release experiments. We employ Bayesian statistical techniques to explore the interactions between inelasticity and phase transition kinetics in Sn. The degree to which these different kinetic processes can be distinguished given velocimetry data is discussed.
9:15 AM Cancelled
Computational Modeling of the Hf-Ta-O System for Oxidation Resistance in HfC-TaC Alloys: Rahim Zaman1; Bi-Cheng Zhou1; 1University of Virginia
HfC and TaC ((Hf,Ta)C) are ultra-high temperature ceramics (UHTCs) with the highest attainable melting temperatures. However, the poor oxidation resistances of their respective oxides (HfO2 and Ta2O5) limit their use. HfC-TaC alloys have been found to form a dense ternary oxide (Hf6Ta2O17) with a higher oxidation resistance, but the phase stabilities in the HfO2-Ta2O5 system remain disputed. To better understand the phase relations in the Hf-Ta-O system, thermodynamic modeling of the ternary system, including the HfO2-Ta2O5 system, is performed by means of the CALculation of PHAse Diagrams (CALPHAD) approach in the present work. The ternary modeling is performed by combining new models of the Ta-O system, revised models of the Hf-O system, and existing models of the Hf-Ta system with first-principles calculations and experimental data of the ternary system. Understanding the oxidation resistance of (Hf,Ta)C will provide considerable benefits to aerospace applications including design of hypersonic aircraft and propulsion systems.
9:35 AM
Computational Discovery and Experimental Validation of Ultra-high Strength BCC Refractory Metal-based MPEAs for Extreme Environments: Kate Elder1; Joel Berry1; Aurelien Perron1; Brandon Bocklund1; Hunter Henderson1; Jibril Shittu1; Connor Rietema1; Zachary Sims1; Scott McCall1; Joseph McKeown1; 1Lawrence Livermore National Laboratory
Body centered cubic (BCC) refractory metal-based multi-principal element alloys (MPEAs) are known for maintaining high yield strength at elevated temperatures, an important property for operation in extreme aerodynamic and aerothermal conditions. To exploit the enhanced mechanical properties, tailored MPEAs are needed with both strength and BCC stability sufficient for a given service requirement. However, strength and stability vary drastically with temperature, number of elements, and composition of elements. Through analytical calculations, we investigate virtually all MPEAs from the Al-Cr-Fe-Hf-Mo-Nb-Ta-Ti-V-W-Zr family with up to eleven elements to identify candidates with high yield strength or specific yield strength. These results are filtered with CALPHAD phase stability predictions to ensure sufficient BCC stability or metastability at high temperatures. Select compositions predicted to maintain high strength or specific strength and sufficient BCC stability are manufactured and mechanically tested to validate the tailored MPEA design process. Prepared by LLNL under Contract DE-AC52-07NA27344.
9:55 AM
How Do You Integrate Both Simulations and Experiments into a Materials Discovery Optimization Campaign? A Case Study in Multi-fidelity Optimization: Ramsey Issa1; Sterling Baird1; Taylor Sparks1; 1University of Utah
Fidelity is the "degree to which the simulator replicates reality" (Alessi 2000). In materials science, simulations and experiments can have multiple fidelities: for example, increasing the mesh resolution of a finite element analysis (FEA) simulation (continuous fidelity), using low-temperature tests as a proxy for high-temperature ones (continuous fidelity), or using hardness measurements as a proxy for expensive ASTM tensile tests (discrete fidelity). Here, we focus on the case of continuous multi-fidelity optimization. We compare adaptive design cost of a ten-variable physics-based particle packing simulation for low-fidelity, high-fidelity, and multi-fidelity (knowledge gradient acquisition) optimization with the number of dropped particles as the fidelity parameter. When designing composites, ceramics, or multi-principal-element alloys (MPEAs), the design spaces are often high-dimensional and subject to similar constraints. State-of-the-art multi-fidelity optimization algorithms that synergistically integrate simulations with experiments in an adaptive design setup have the potential to dramatically accelerate the design of next-generation extreme-condition materials.
10:15 AM Break
10:35 AM Cancelled
The Alloy Optimization Software (TAOS): Application to HEAs: Aurelien Perron1; Brandon Bocklund1; Vincenzo Lordi1; 1Lawrence Livermore National Laboratory
High-entropy alloys (HEAs) are gaining attention as structural materials due to their promising properties from cryogenic to high temperatures. The enormous composition-space design offered by the intrinsic combinatorial nature of HEAs can be seen as a blessing: so many new possibilities!; and a curse: how to find a needle in a haystack? To drastically reduce trial and error, thus cost and time to market, The Alloy Optimization Software (TAOS) will be presented with HEAs optimization as a case study. In a nutshell, TAOS is an easy-to-use automated alloy optimization software that runs on stand-alone computers. TAOS is the front-end (GUI) of a sophisticated tool that can handle high-dimensional alloys, unconstrained and constrained optimization of extremely complex and non-smooth functions, and leverage the CALPHAD method and databases via commercial software compatibility (Thermo-Calc through either TC-Python or TQ-Interface) and open source software integration (PyCalphad: https://pycalphad.org). Prepared by LLNL under Contract DE-AC52-07NA27344.
10:55 AM
Computational Design of Ni-based SX Superalloys: A Critical Assessment of Machine-learned and Thermodynamic Models in View of Experimental Properties: Abel Rapetti1; Cervellon Alice1; Menou Edern2; Rame Jérémy3; Tancret Franck4; Cormier Jonathan1; 1Institut Pprime UPR CNRS 3346; 2Safran Tech; 3Safran Aircraft Engines; 4Institut des Matériaux Jean Rouxel (IMN), Université de Nantes, CNRS UMR 6502
Computational design is a promising approach used in particular to predict novel compositions for new generation Ni-based single crystal superalloys. Amongst the existing approaches, some allows the exploration of new compositional fields by predicting, for eachcomposition, the ideal performances after optimization of heat treatments. Such approach does not provide, however, directions to optimize heat treatments, which remain to be determined by a classical approach. Five nickel-based single crystalline superalloys were cast with computationally designed compositions. This work was undertaken to determine heat treatments that lead to the target microstructure for the five alloys as well as improved creep strength. Once this target was reached, tensile and creep tests were carried out. In this presentation, a critical assessment of mechanical properties obtained for these five alloys will be performed with respect to computational predictions to propose some guidelines for further improvements of the computational design methodology.
11:15 AM
High-throughput CALPHAD Exploration of Multi-principal Element Alloy (MPEA) Space for Targeted Properties and Structure: Adam Krajewski1; Brandon Bocklund1; Aurelien Perron1; 1Lawrence Livermore National Laboratory
Exploration of the MPEA or HEA design space is a challenging task, partly due to the combinatorial intensity in composition. For non-equiatomic alloys with more than a few components, methods investigating a grid of compositions fail sooner or later depending on how fine the grid is. We present a method of efficient searching for novel alloys that combines (1) highly optimized Black-Box Optimization (BBO) multi-stage investigation of individual alloy systems using CALPHAD modeling and surrogate models for targeting properties with (2) on-the-fly decisions on systems to investigate and resources to allocate to each. The developed toolset runs parallel across systems, allowing rapid calculations on high-performance computers (HPCs), and is agnostic of the surrogate models, thus can be quickly re-used to target any properties. Here, we demonstrate targeting high yield strength at elevated temperatures in 10-component refractory systems.Prepared by LLNL under Contract DE-AC52-07NA27344.