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

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

Tuesday 9:00 AM
June 17, 2025
Room: Platinum Ballroom 3
Location: Anaheim Marriott

Session Chair: James Saal, Citrine Informatics

9:00 AM  Invited
Integrated Computational Materials Engineering (ICME) Impacts on Industry and New Frontiers in Digital Transformation: Jeff Grabowski¹; ¹QuesTek Innovations LLC
     QuesTek Innovations is both an original pioneer and current market leader in Integrated Computational Materials Engineering (ICME) technologies. Key strategic drivers such as Digital Transformation, Industry 4.0 technologies and emerging “Materials 4.0” initiatives are moving the ICME marketspace, and QuesTek is at the forefront of the dialogue. This presentation will provide an overview of ICME technologies, success stories of using ICME to design novel advanced materials and optimize legacy materials for improved performance, and the significant impacts on a wide range of industries and innovative companies such as SpaceX and Apple. QuesTek’s new ICME-based software (ICMDŽ) and its capabilities will be reviewed, along with how early subscribers have already begun to use ICMDŽ on priority programs to resolve materials and manufacturing challenges and accelerate materials development. ICMDŽ leverages genomic datasets, physics-based mechanistic models and methodologies, proven over 25 years of services engagements.

9:30 AM
Phase-Filed Multi-Physics Modeling and Simulations for Granular/Dendritic Fragmentation: Gensei Kobayashi¹; Mitsuteru Asai²; Shinji Sakane¹; Tomohiro Takaki¹; ¹Kyoto Institute of Technology; ²Kyushu University
    Granular or dendritic fragmentation that occurs in semi-solid deformation has great potential to refine the solidification microstructure. However, the detailed fragmentation mechanism in such a semi-solid state is yet to be fully understood due to the complexity of the phenomenon. To elucidate the mechanism, the numerical simulation is essential. In this study, we developed a multi-physics model and its simulation method that reproduces fragmentation in the semi-solid state. In the model, solid morphological change and grain boundary formation are represented by phase-field method, liquid flow is represented by lattice Boltzmann method, and solid deformation and motion are represented by material point method. Through some simulations, we investigated the ability of the method for expressing the fragmentation.

9:50 AM
Semi-Solid Deformation Simulations for Prediction of Segregation Band Using Multi-Phase-Field Lattice Boltzmann Model: Namito Yamanaka¹; Shinji Sakane¹; Tomohiro Takaki¹; ¹Kyoto Institute of Technology
    During metal casting, semi-solid materials deform under external forces, leading to solidification defects. In particular, external shear forces induce shear band formation through grain contact and rearrangement, directly affecting the formation of segregation band, thus accurate prediction and control of this phenomenon are desired. In this study, we developed the evaluation method for semi-solid simple shear deformation using the multi-phase-field lattice Boltzmann model to clarify where and how shear band is formed. Through the simulations with this method, we examined the effects of solid fraction, deformation rate, and grain morphology, which significantly impact shear band formation. The simulations also offered detailed insights into the size, position, and formation mechanism of shear band.

10:10 AM
Benchmarking Massively Parallel Phase-Field Codes for Alloy Solidification: Jiefu Tian¹; David Montiel²; Kaihua Ji³; Trevor Lyons¹; Jason Landini²; Katsuyo Thornton²; Alain Karma¹; ¹Northeastern University; ²University of Michigan; ³Lawrence Livermore National Laboratory
    Phase-field (PF) modeling is a powerful method for simulating solidification microstructures in processes ranging from casting to additive manufacturing. Massively parallel PF simulations must be conducted on high-performance computing platforms to access experimentally relevant length and time scales. However, direct comparisons of high-performance PF codes are rare, except for those based on simplified benchmarking problems. This study benchmarks two state-of-the-art PF codes through direct quantitative comparison of their predictions for 3D convection-free directional solidification of a binary alloy for which microgravity experimental benchmark data is available: GPU-PF, a CUDA-based finite difference code utilizing GPUs, and PRISMS-PF, an MPI-based open-source finite element code with adaptive meshing. The comparison shows that both codes produce essentially identical microstructures but differ in their performance and convergence as a function of mesh size. This comparison highlights each tool’s unique strengths and reinforces their value in advancing PF modeling for alloy design within an ICME framework.

10:30 AM Break

10:50 AM
Convolution Tensor Decomposition Method for Efficient High-Resolution Solutions to the Allen-Cahn Equation: Ye Lu¹; ¹University of Maryland Baltimore County
     The Allen-Cahn equation is widely used to characterize phase separation or the motion of anti-phase boundaries in materials, under the framework of phase field modeling. Its solution is known to be time-consuming when high-resolution meshes and large time scale integration are involved. To overcome this challenge, we propose a convolution tensor decomposition based model reduction method [1] for efficiently solving the Allen-Cahn equation. Numerical examples using both 2D and 3D Allen-Cahn type problems will be presented for demonstrating the performance of the method. The proposed computational framework opens numerous opportunities for simulating complex microstructure formation in materials on large-volume high-resolution meshes at a deeply reduced computational cost. Reference:[1] Lu, Ye, Chaoqian Yuan, and Han Guo. "Convolution tensor decomposition for efficient high-resolution solutions to the Allen–Cahn equation." Computer Methods in Applied Mechanics and Engineering (2025).

11:10 AM
Phase Field Simulation of Segregation in Single Crystal Ni-Based Superalloys and Its Influence on Creep Properties: Sean Böhm¹; Andre Borsatto Baldissera¹; Rainer Völkl¹; Uwe Glatzel¹; ¹Univerity of Bayreuth chair of Metals and Alloys
    Ni-based superalloys exhibit inhomogeneous microstructures dependent from the manufacturing route, thus resulting in inhomogeneous properties such as tensile strength and creep strength. Hence, combined FEM and phase-field simulation models are developed. The simulation models allow to determine the influence of casting parameters and subsequent heat treatment parameters on local microstructures of Ni-based superalloys. The combined simulation models are calibrated on the Ni-based superalloy CMSX4. CMSX4 contains gamma‑prime‑forming elements Al, Ti and Ta, which segregate in the interdendritic regions, and slow diffusing elements Re or W, which segregate in the dendrites. The segregations influence the solid solution hardening and gamma‑prime precipitate structure, resulting in local differences in crystal properties. The combined simulation models predict local i.e. position dependent creep properties as well as global creep properties. The combined simulation models thus establish a link between process and heat treatment parameters and creep properties.

11:30 AM
Overview of “NASA Biological and Physical Sciences (BPS) Reduced Gravity and Microgravity Integrated Computational Materials Engineering (ICME) Study Final Report”: Louise Littles¹; Peter Voorhees²; ¹NASA MSFC; ²Northwestern University
    NASA’s push for advanced materials and processes in space and terrestrially, as captured in the latest National Academy of Sciences Decadal Survey on Biological and Physical Sciences Research in Space has underscored the need for BPS engagement with the ICME community. BPS and its predecessors have sponsored extensive flight and ground experiments yielding benchmark datasets including thermophysical properties and solidification. An overview is provided of a recent report highlighting critical research areas such as meso-scale bridging to grain-structure and coupling of fluid flow and solidification where benchmark materials science experiments conducted in the quiescent and microgravity environment are case studies. Rapid improvements in compute power and diversity are enabling linked simulations from micro- through mesoscale. A variety of accomplishments and findings resulted from this confluence of academia, industry, and government experts. The recommendations of the report provide a path to pursue ICME as an evolution of BPS projects.

11:50 AM
Fractal Structure Development and Simulation in Spinodal Phase Change: Rahul Basu¹; ¹UGC, JNTU
    The study of spinodal decomposition, has attracted significant attention. A novel approach to simulating fractal-like structures arising from spinodal phase changes is developed. The intricate patterns formed during phase separation and dependencies on initial conditions and material properties are investigated. Utilizing advanced computational techniques, a phase-field model captures the dynamics of spinodal decomposition in multi-component systems. Simulations reveal that the resulting fractal structures exhibit self-similarity and scale invariance, suggesting underlying universal behaviors govern formation. The time dependencies and radii of of these fractal microstructures are compared with traditional microstructures. Both 2D (thin film) and 3D (bulk) simulations are attempted. Our findings demonstrate that the fractal characteristics mimic the intricate patters obtained in Spinodal transformations. These can significantly enhance material performance, offering pathways for the design of advanced materials with tailored properties. This sets the stage for future explorations in the synthesis and application of fractal materials in various technological domains.