Symposia
MMM12 will feature multiple parallel symposia covering various aspects of multiscale materials modeling.
Quantum mechanical studies of materials (inlcuding Jisoon Ihm honorary symposium)
This symposium highlights recent advances in quantum-mechanical approaches for understanding and predicting the behavior of materials at the electronic and atomic scales. Topics include first-principles electronic-structure calculations, quantum many-body methods, and state-of-the-art density-functional theory developments. Particular emphasis is placed on applications to complex materials systems, including defects, interfaces, low-dimensional materials, and correlated electron systems.
A special honorary session will celebrate the scientific legacy of Professor Jisoon Ihm, whose pioneering contributions have shaped modern computational materials physics and the development of quantum simulation methodologies.
Multiscale modeling of defect-driven deformation in materials
This symposium focuses on the development and application of multiscale modeling frameworks to elucidate the role of defects—including dislocations, grain boundaries, vacancies, and precipitates—in governing the mechanical deformation of materials. Approaches spanning atomistic simulations, mesoscale dislocation dynamics, crystal plasticity, and continuum-scale modeling will be discussed. The session aims to bridge fundamental defect physics with predictive modeling of macroscopic mechanical behavior under various loading and environmental conditions.
AI-driven materials discovery and design
This symposium covers the rapidly evolving field of artificial intelligence applied to materials research. Emphasis is placed on machine-learning models for property prediction, generative models for materials design, autonomous experimentation, and data-driven multiscale modeling workflows. Contributions that integrate AI frameworks with physics-based simulations, enabling accelerated discovery of novel materials for structural, functional, and energy applications, are particularly encouraged.
Molecular dynamics simulation of materials : From machine learning interatomic potential to coarse-grained models
This session explores the state of the art in molecular dynamics (MD) methodologies across scales. Topics include the development of machine-learning interatomic potentials (MLIPs), coarse-graining strategies for large-scale and long-timescale simulations, reactive potentials, and multiscale coupling schemes between atomistic and mesoscale models. Applications to mechanical behavior, diffusion, phase transformations, soft materials, and complex microstructures will be highlighted.
Multiscale and multiphysics modeling of additive manufacturing processes
This symposium addresses the multiscale and multiphysics challenges inherent in modeling additive manufacturing (AM). Topics include powder-scale simulations, melt-pool dynamics, solidification behavior, residual stresses, microstructural evolution, and process–structure–property relationships. Contributions that integrate atomistic, mesoscale, and continuum approaches—or that couple thermal, mechanical, and metallurgical phenomena—are especially welcome. The session seeks to advance predictive simulation frameworks for next-generation AM technologies.
Failure and Damage in Extreme envrionments
This symposium focuses on multiscale and multiphysics modeling of materials subjected to extreme environments, including high temperature, high strain rate, irradiation, corrosion, and chemically reactive conditions. Key themes include defect evolution under extreme loading, fracture and fatigue mechanisms, radiation damage, shock-induced behavior, and environment-assisted degradation. The session aims to connect atomistic/mesoscale insights with continuum-scale predictions of failure and lifetime assessment.
The workshop component will provide hands-on training opportunities for researchers to engage with leading materials platforms, covering topics such as workflow automation, data management, reproducibility in computational materials science, and FAIR (Findable, Accessible, Interoperable, Reusable) data principles. Presentations will address the technical challenges of platform development including interoperability standards, containerization of simulation codes, and the integration of experimental and computational data. We will explore emerging paradigms in materials informatics infrastructure, including federated database systems, ontology development for materials science, and the role of artificial intelligence in platform-based materials research. Special emphasis will be placed on community-driven development models and sustainability strategies for long-term platform maintenance and evolution.
Multiscale modeling of functional materials for energy conversion, harvesting and storage
This session highlights computational and theoretical advances in multiscale modeling of functional materials relevant to energy technologies. Topics include electrocatalysts, battery materials, thermoelectrics, photovoltaic materials, and materials for energy harvesting and storage. Presentations bridging atomistic, mesoscale, and continuum perspectives on charge transport, ionic mobility, phase behavior, and interfacial phenomena are particularly encouraged.
Multiscale modeling of soft-matter systems and polymer composites
This symposium addresses the complex interplay of molecular, mesoscale, and continuum phenomena in soft-matter systems, including polymers, gels, biological materials, and polymer composites. Topics include coarse-grained modeling, constitutive modeling of soft materials, deformation and failure mechanisms, rheology, self-assembly, and multiphysics coupling in soft-matter environments. The session emphasizes cross-scale methodologies connecting molecular architecture to macroscopic behavior.
Multiscale insights into high and medium entropy alloys: From atomistic modeling to macroscopic applications
This symposium brings together recent advances in modeling and understanding high-entropy alloys (HEAs) and medium-entropy alloys (MEAs) across scales. Featured topics include first-principles calculations of chemical short-range order, atomistic simulations of defect energetics, mesoscale modeling of phase stability, and continuum-scale predictions of mechanical performance. The session aims to bridge fundamental atomic-scale complexity with practical alloy design and engineering applications.
Mesoscale Modeling of Microstructural Evolution: From Monte Carlo to Phase-field
This symposium focuses on mesoscale methods for simulating microstructural evolution in materials, particularly Monte Carlo, phase-field, cellular automata, and level-set approaches. Topics include grain growth, phase transformations, precipitation, coarsening, and interface dynamics. Contributions that couple mesoscale models with atomistic inputs or continuum-scale performance predictions are actively encouraged to promote integrated multiscale understanding of microstructure–property relationships.