Symposia

MMM12 will feature multiple parallel symposia covering various aspects of multiscale materials modeling.

This symposium highlights recent advances in quantum-mechanical approaches for understanding and predicting materials behavior at the electronic and atomic scales. Topics include first-principles electronic-structure calculations, density-functional theory developments, quantum many-body methods, and emerging quantum simulation techniques. Particular emphasis is placed on applications to defects, interfaces, low-dimensional materials, and correlated electron systems. A special honorary session will celebrate the scientific legacy of Professor Jisoon Ihm and his pioneering contributions to computational materials physics.

Symposium Program

This symposium focuses on the rapidly evolving role of artificial intelligence and data science in accelerating materials discovery and design. Topics include machine-learning models for property prediction, generative models for materials design, autonomous materials exploration, and AI-integrated multiscale simulation workflows. Contributions combining data-driven approaches with physics-based modeling are particularly encouraged. Applications to structural, functional, and energy materials will be highlighted.

Symposium Program

This symposium explores recent developments in molecular dynamics (MD) simulations across multiple length and time scales. Topics include machine-learning interatomic potentials, reactive force fields, coarse-grained modeling strategies, and hybrid multiscale simulation frameworks. Applications to mechanical behavior, diffusion, phase transformations, and complex microstructures will be discussed. The session aims to advance scalable and accurate atomistic modeling approaches for complex materials systems.

Symposium Program

This symposium addresses multiscale and multiphysics challenges in modeling additive manufacturing processes. Topics include powder-scale simulations, melt-pool dynamics, solidification behavior, residual stress development, and microstructural evolution during fabrication. Contributions integrating atomistic, mesoscale, and continuum models are particularly encouraged. The session aims to improve predictive capabilities for process–structure–property relationships in additively manufactured materials.

Symposium Program

This symposium focuses on modeling and simulation of materials subjected to extreme environments such as high temperature, irradiation, high strain rates, and chemically aggressive conditions. Topics include fracture and fatigue mechanisms, radiation damage evolution, shock-induced phenomena, and environment-assisted degradation. Approaches spanning atomistic, mesoscale, and continuum simulations will be discussed. The goal is to develop predictive frameworks for materials reliability and lifetime under extreme operating conditions.

Symposium Program

This symposium highlights advances in modeling functional materials for energy conversion, harvesting, and storage technologies. Topics include battery materials, electrocatalysts, thermoelectrics, photovoltaic materials, and hydrogen-related energy systems. Contributions bridging atomistic simulations, mesoscale modeling, and continuum approaches are encouraged. Particular attention will be given to transport phenomena, interfacial processes, and structure–property relationships in energy materials.

Symposium Program

This symposium addresses modeling approaches for soft matter systems including polymers, gels, biological materials, and polymer composites. Topics include coarse-grained modeling, rheology and viscoelastic behavior, self-assembly, deformation mechanisms, and multiphysics coupling in soft materials. Cross-scale methodologies connecting molecular architecture to macroscopic behavior are especially welcome. Applications to functional soft materials and advanced composite systems will be emphasized.

Symposium Program

This symposium focuses on the role of defects and dislocation microstructures in determining the mechanical behavior of metals and alloys. Topics include atomistic modeling of dislocation cores, mesoscale dislocation dynamics, microstructure evolution under deformation, and interactions between defects and interfaces. Contributions spanning atomistic to continuum modeling are encouraged. The session aims to deepen the understanding of defect-mediated plasticity and strengthening mechanisms.

Symposium Program

This symposium explores modeling approaches for understanding deformation mechanisms and mechanical performance of high-entropy alloys designed for nuclear applications. Topics include atomistic simulations of defect energetics, radiation effects, phase stability, and microstructural evolution under irradiation. Multiscale modeling frameworks linking atomic-scale physics to macroscopic mechanical behavior are particularly encouraged. The session aims to advance predictive design strategies for radiation-resistant structural materials.

Symposium Program

This symposium addresses theoretical and computational studies of hydrogen interactions with materials. Topics include hydrogen diffusion, trapping at defects and interfaces, hydrogen embrittlement mechanisms, and hydrogen-induced phase transformations. Contributions spanning first-principles calculations, atomistic simulations, and continuum modeling are welcome. Applications to structural alloys, energy materials, and hydrogen infrastructure will be highlighted.

Symposium Program

This symposium focuses on multiscale modeling of plastic deformation and defect dynamics in structural materials. Topics include dislocation interactions, defect nucleation, strain localization, and microstructural evolution under mechanical loading. Approaches spanning atomistic simulations, dislocation dynamics, crystal plasticity, and continuum modeling will be discussed. The session aims to connect fundamental defect physics with predictive modeling of mechanical performance.

This symposium explores the integration of artificial intelligence with multiscale simulations and digital research infrastructures. Topics include automated simulation workflows, AI-assisted model development, surrogate modeling, digital twins, and high-throughput computational materials design. Contributions addressing reproducibility, data management, and interoperable simulation platforms are encouraged. The session aims to advance next-generation computational ecosystems for materials research.

This symposium focuses on integrating computational modeling with advanced microstructural characterization techniques. Topics include correlative microscopy, data-driven microstructure reconstruction, model validation using experimental data, and multiscale integration of simulation and characterization. Contributions combining in-situ experiments with computational modeling are particularly encouraged. The session aims to bridge experimental observations and predictive materials simulations.

This symposium addresses modeling of heat and mass transfer phenomena across multiple length and time scales in materials systems. Topics include phonon and electron transport, diffusion processes, interfacial heat transfer, and coupled thermo-chemical transport phenomena. Approaches ranging from atomistic simulations to continuum modeling will be discussed. Applications to energy systems, advanced manufacturing, and functional materials are especially welcome.

This symposium focuses on defect kinetics and microstructural evolution in complex concentrated alloys under thermomechanical loading and irradiation conditions. Topics include defect migration and clustering, phase stability, radiation damage accumulation, and microstructure evolution under extreme environments. Multiscale modeling approaches linking atomistic defect physics to mesoscale microstructure evolution are encouraged. The session aims to advance understanding of the stability and performance of advanced alloy systems.

This symposium highlights theoretical and computational studies of crystalline interfaces such as grain boundaries, phase boundaries, and heterointerfaces. Topics include interfacial structure and energetics, interface migration, segregation phenomena, and interface-mediated mechanical behavior. Contributions employing first-principles calculations, atomistic simulations, and mesoscale modeling are encouraged. Applications to microstructure engineering and materials design will be emphasized.

This symposium focuses on modeling the segregation of solutes and defects to interfaces such as grain boundaries, dislocations, and surfaces. Topics include thermodynamic and kinetic models of segregation, atomistic simulations of solute–defect interactions, and the impact of segregation on microstructural stability and mechanical properties. Multiscale approaches integrating atomistic inputs with mesoscale and continuum models are particularly encouraged. The session aims to advance predictive understanding of interface chemistry and defect behavior.

This symposium addresses mesoscale simulation techniques for modeling microstructural evolution in materials. Topics include Monte Carlo methods, phase-field modeling, cellular automata, and other mesoscale approaches for simulating grain growth, phase transformations, precipitation, and coarsening. Contributions coupling mesoscale simulations with atomistic inputs or continuum models are encouraged. The session aims to advance predictive multiscale frameworks for microstructure–property relationships.

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