Session Sheet - 8th World Congress on Integrated Computational Materials Engineering (ICME 2025): PSP Linkages: Multiscale/Multiphysics Modeling I

8th World Congress on Integrated Computational Materials Engineering (ICME 2025): PSP Linkages: Multiscale/Multiphysics Modeling I
Program Organizers: Victoria Miller, University of Florida; Stephen DeWitt, Oak Ridge National Laboratory

Monday 9:00 AM
June 16, 2025
Room: Platinum Ballroom 3
Location: Anaheim Marriott

Session Chair: Chris Le, Naval Surface Warfare Center Carderock Division

9:00 AM  Invited
Recent Progress in Integrating Phase-Field Models With Other ICME Tools: Katsuyo Thornton¹; ¹University of Michigan
    Phase-field (PF) modeling is increasingly becoming a key computational technique for ICME. In this talk, we will describe the recent progress in extending and integrating the PRISMS Computational Tools, with a focus on PRISMS-PF. PRISMS-PF is an open-source, high-performance framework for PF modeling of microstructure evolution. However, it has been extended to include various physical processes, including electrochemistry to model corrosion and fluid flow to consider the effects of advective transport during solidification. It has also been integrated with PRISMS-Plasticity to model recrystallization and with CASM for parameterization. These capabilities will be highlighted with a few applications. Furthermore, the AI-enabled Microstructure Model BuildER (AMMBER), an automatic parameterization tool for PF modeling, will also be discussed. As in PRISMS, it aims at enabling a broader community to utilize PF modeling. Combined, such open-source software infrastructure will contribute to simulation-based material discovery and development within the context of MGI.

9:30 AM
Design and Optimization of a Heat Treatment for Additively Manufactured Alloy 718 in Oil and Gas Applications: Mark Stoudt¹; James Zuback¹; Carelyn Campbell¹; Andrew Iams¹; ¹National Institute of Standards and Technology
    Alloy 718 is attractive for additive manufacturing (AM), because it exhibits good strength, corrosion resistance, and weldability. However, the AM build process generates residual stresses, and microstructural heterogeneities that promote variability in the properties and performance. The current heat treatment, designed for wrought material, is not appropriate for the solidification microstructures in AM-processed material. Thus, they often fail to meet the performance specifications for oil and gas applications. An integrated computational materials engineering (ICME) framework combining CALPHAD-based modeling tools and experimental validation was adopted to develop a heat treatment designed specifically for AM-processed Alloy 718. The microstructures and mechanical properties produced by the new protocol were virtually identical to those of wrought material in the same 825 MPa strength condition. The question is whether AM processing affected the susceptibility to environmentally assisted cracking. The rationale behind the heat treatment design, validation, and cracking susceptibility measurements will be presented and discussed.

9:50 AM
Phase-Field Modeling of Morphology Evolution of Intergranular and Intragranular Hydrides in Polycrystalline Zirconium: Wooseob Shin¹; Kunok Chang¹; ¹Kyung Hee University
    Zirconium is mainly used as fuel cladding in nuclear reactors due to its advantages. However, zirconium hydrides formed inside the cladding degrade the integrity of the cladding making it brittle and prone to cracking. Therefore, understanding the hydride formation is necessary. The hydrides can be classified into two types: intergranular and intragranular. We developed a model that comprehensively considers the texture of the Zr and the crystallographic orientation of the hydride in polycrystalline Zr to show the formation of hydrides and the interaction between grain boundaries and intergranular hydrides. We considered the morphology evolution of the hydrides and grain growth simultaneously and analyzed the effect of the Zr texture on the hydride formation. In addition, we analyzed the correlation between the type of intergranular hydrides and the interacting angle which is the angle between the basal plane and grain boundary using phase-field modeling.

10:10 AM
Predicting Three-Dimensional Microstructural Defect Evolution Under Neutron Irradiation Considering Formation Energy: Ilhyun Cho¹; Kunok Chang¹; ¹Kyung Hee University
    Neutron irradiation induces atomic-level defects in materials, resulting in observable mesoscale to macroscopic defects.Phase-field methods can successfully simulate the thermodynamic and kinematic properties of materials, and are particularly advantageous for modeling the spatial and temporal evolution of microstructural inhomogeneities under irradiation. Ferritic alloys under neutron irradiation develop a range of defects, including voids and dislocation loops, which influence plasticity. The formation energy of these defects depends on the complex contributions of energies like interfacial and stacking fault energy. This study investigates the stability of voids and prismatic loops in Fe-based alloys by analyzing formation energy as a function of defect size and various environmental variables. We predicted which microstructures are preferred under specific environment and discussed the feasibility of the study using experimental results.

10:30 AM Break

10:50 AM
An ICME-Based Approach to Determine the Effect of Microscale Residual Stresses on the Fatigue Strength of Solution Strengthened Ferritic Ductile Irons: Lutz Horbach¹; Xuemei Lyu¹; Felix Weber¹; Alexander Bezold¹; Christoph Broeckmann¹; ¹Institute for Materials Applications in Mechancial Engineering, RWTH Aachen University
     Solution strengthened ferritic ductile irons (SSF-DI) are characterised by improved mechanical properties compared to conventional cast irons, with a microstructure defined by graphite nodules embedded in a ferritic matrix. Cooling to ambient temperature causes microstructural residual stresses due to thermal contraction mismatches and phase transitions. These stresses, concentrated around the graphite nodules, lead to local plastic deformation and potential crack initiation sites. Experimental determination of residual stresses is complex and numerical models are required to accurately predict them and their effect on fatigue performance in cyclically loaded components. The ICME-based approach developed in this study provides a tool for the determination of local mechanical properties of SSF-DI and contributes to an increase in efficiency in the design of structural components. The approach consists of coupling two FEM models, one to calculate residual stresses as a function of process conditions, considering phase transitions, and a subsequent model to simulate fatigue performance.

11:10 AM
PRISMS-MultiPhysics – An Open-Source Coupled Phase Field-Crystal Plasticity Framework and Its Application to Simulate Twinning in Mg Alloys: David Montiel¹; Chaitali Patil¹; Mohammadreza Yaghoobi¹; Vaidehi Menon¹; Brian Puchala¹; Anton Van der Ven²; Liang Qi¹; Katsuyo Thornton¹; Veera Sundararaghavan¹; John Allison¹; ¹University of Michigan; ²University of California, Santa Barbara
    As one of the main deformation mechanisms in hexagonal materials, twin formation plays an important role in determining mechanical properties of magnesium and its alloys. Thus, accurately modeling twin nucleation, propagation, and growth is key to designing Mg alloys with improved performance. We introduce PRISMS-MultiPhysics (PRISMS-MP), a new open-source, high-performance framework that couples the phase-field and crystal plasticity models. We demonstrate the application of the framework to simulate nucleation and growth of twins in magnesium, including interactions between twins and grain boundaries. In addition, we discuss plans for developing an application within PRISMS-MP for dynamic recrystallization. Finally, we outline plans for parameterizing the twinning and recrystallization models with accurate thermodynamic and kinetic data obtained through integration with the PRISMS Cluster Approach to Statistical Mechanics (CASM) software.

11:30 AM  Cancelled
Phase-Field Simulation Framework for Modeling Martensite and Bainite Formation in Steel: Hesham Salama¹; Muhammad Adil Ali¹; Oleg Shchyglo¹; Ingo Steinbach¹; ¹Ruhr University Bochum
     In this study, we present a combination of phase evolution, chemical diffusion, temperature evolution, and finite strain elasto-plasticity to simulate the martensitic and bainitic transformation using the phase-field software library OpenPhase[1]. It is demonstrated how the carbon concentration significantly influences the martensite start temperature and the resulting microstructure. Furthermore, the kinetics of the transformation is strongly influenced by plasticity. For bainitic transformation, it is demonstrated how the holding temperature significantly influences carbon partitioning and the resulting microstructure: higher holding temperatures allow increased carbon diffusion and partitioning, stabilizing retained austenite, which is in good agreement with experimental observations. The present study offers new insights into the microstructure formation mechanisms during martensitic and bainitic transformations in low-carbon steel and offers a consistent modeling approach to model complex phase transformation scenarios in steel and other construction materials.[1] https://openphase.rub.de/

11:50 AM
Location-Specific Microstructure and Property Modeling of Welded G91 Steel Using ICMD®: Menglei Jiang¹; Oleg Kontsevoi¹; Abhinav Saboo¹; Daniel Codd²; Joseph McCrink³; Thomas Kozmel¹; ¹QuesTek Innovations LLC; ²University of San Diego, Shiley-Marcos School of Engineering; ³KVA Technologies
    Grade 91 (G91) steel is a modified 9Cr-1Mo ferritic/martensitic steel with MX and M23C6 as strengthening particles, which is widely used in conventional and nuclear power plants for its superior creep properties. However, the service life reduction due to welding is commonly observed but not well understood. For welded G91, the fusion zone, heat-affected zone, and base metal exhibit distinct microstructure characteristics, including phase constitution, precipitates, grain size, dislocation density, etc., which may not fully recover to the initial microstructure via traditional post-weld heat treatment. Current work utilizes the Integrated Computational Materials Engineering Design (ICMD®) tool and microstructure maps to study the location-specific microstructure and mechanical property evolution throughout autogenous welding, post-weld heat treatment, and an in-situ integrated welding and thermal process developed by KVA Technologies. The sensitivity of the microstructure to composition and process conditions is also evaluated to support materials/process design, optimization, and qualification.