Symposia
MMM12 will feature multiple parallel symposia covering various aspects of multiscale materials modeling.
Quantum-to-Atomistic Simulation of Materials Behavior
This symposium focuses on cutting-edge computational methodologies that bridge quantum mechanical principles with atomistic simulations to elucidate fundamental materials behavior. The session will explore state-of-the-art techniques including density functional theory (DFT), quantum Monte Carlo methods, tight-binding approaches, and their seamless integration with classical molecular dynamics simulations. We welcome contributions addressing the development and application of first-principles methods for predicting electronic structure, phonon spectra, magnetic properties, and chemical bonding in complex materials systems.
Topics of particular interest include the implementation of advanced exchange-correlation functionals, treatment of strongly correlated electron systems, van der Waals interactions in layered materials, and the development of linear-scaling quantum mechanical methods. The symposium will also feature discussions on emerging quantum computing applications in materials science, machine-learned interatomic potentials derived from quantum mechanical calculations, and the challenges of accurately capturing quantum effects in finite-temperature simulations. We encourage submissions that demonstrate how quantum-to-atomistic simulations provide unprecedented insights into materials phenomena ranging from catalysis and surface chemistry to electronic transport and optical properties.
Jisoon Ihm honorary symposium on atomistic simulations of materials
This special honorary symposium celebrates the distinguished contributions of Professor Jisoon Ihm to the field of computational materials science and atomistic simulations. The session will showcase pioneering research in areas that Professor Ihm has significantly influenced throughout his illustrious career, including semiconductor physics, surface science, nanomaterials, and the development of computational methodologies for materials modeling. We invite contributions from colleagues, collaborators, and researchers whose work has been inspired by Professor Ihm’s groundbreaking research in electronic structure calculations and materials theory.
The symposium will feature comprehensive discussions on advanced topics in atomistic simulations, including pseudopotential theory, GW approximations, Berry phase calculations, and topological materials. Special emphasis will be placed on the application of these methods to technologically relevant materials systems such as two-dimensional materials, topological insulators, semiconductor nanostructures, and novel quantum materials. We particularly welcome presentations that highlight the evolution of computational materials science from its early foundations to current frontiers, demonstrating how Professor Ihm’s contributions have shaped our understanding of materials at the atomic scale and continue to influence next-generation computational approaches.
Mesoscale Modeling of Microstructural Evolution: From Monte Carlo to Phase-field
This special honorary symposium celebrates the distinguished contributions of Professor Jisoon Ihm to the field of computational materials science and atomistic simulations. The session will showcase pioneering research in areas that Professor Ihm has significantly influenced throughout his illustrious career, including semiconductor physics, surface science, nanomaterials, and the development of computational methodologies for materials modeling. We invite contributions from colleagues, collaborators, and researchers whose work has been inspired by Professor Ihm’s groundbreaking research in electronic structure calculations and materials theory.
The symposium will feature comprehensive discussions on advanced topics in atomistic simulations, including pseudopotential theory, GW approximations, Berry phase calculations, and topological materials. Special emphasis will be placed on the application of these methods to technologically relevant materials systems such as two-dimensional materials, topological insulators, semiconductor nanostructures, and novel quantum materials. We particularly welcome presentations that highlight the evolution of computational materials science from its early foundations to current frontiers, demonstrating how Professor Ihm’s contributions have shaped our understanding of materials at the atomic scale and continue to influence next-generation computational approaches.
Defect driven Mechanical behaviors in Crystalline materials
This symposium explores the fundamental role of crystalline defects in determining the mechanical properties and behavior of materials across multiple length scales. The session will examine how point defects, dislocations, grain boundaries, twins, and their complex interactions control plastic deformation, fracture, and failure mechanisms in crystalline solids. We invite contributions employing atomistic simulations, discrete dislocation dynamics, continuum models, and experimental characterization techniques to elucidate defect-mediated mechanical phenomena in metals, ceramics, semiconductors, and emerging crystalline materials.
Topics of special interest include dislocation nucleation and multiplication mechanisms, grain boundary sliding and migration, twin formation and growth, defect interactions under extreme conditions, and the role of defects in size-dependent mechanical behavior. The symposium will feature discussions on advanced computational methods for modeling defect evolution, including machine learning potentials for capturing defect energetics, accelerated molecular dynamics for rare event sampling, and multiscale frameworks linking atomistic defect physics to continuum plasticity. We particularly encourage submissions addressing defect engineering strategies for mechanical property optimization, the influence of chemical complexity on defect behavior in multi-principal element alloys, and the development of defect-aware constitutive models for predictive materials design.
Mechanical behaviors in novel nano-/micro-architected Materials
This symposium focuses on the emerging class of architected materials whose mechanical properties arise from designed geometric arrangements at nano- and microscales rather than solely from base material composition. The session will explore how controlled architecture at multiple length scales enables unprecedented combinations of mechanical properties including ultrahigh strength-to-weight ratios, tunable stiffness, programmable deformation, and enhanced energy absorption. We welcome contributions on the design, modeling, fabrication, and characterization of lattice materials, mechanical metamaterials, hierarchical structures, and bio-inspired architectures.
Key topics include topology optimization for mechanical performance, size effects in architected materials, failure mechanisms and damage tolerance, dynamic and wave propagation behavior, and multifunctional architected systems. The symposium will feature discussions on advanced computational approaches including homogenization techniques for periodic structures, machine learning-assisted design optimization, and multiscale modeling strategies that capture the interplay between architectural features and intrinsic material behavior. We particularly encourage submissions addressing manufacturing constraints in architected materials design, experimental validation of computational predictions, and applications in aerospace, biomedical, energy, and defense sectors. Novel fabrication techniques including additive manufacturing, self-assembly, and lithographic methods that enable the realization of complex architectures will also be highlighted.
Multiscale Methods for Complex Microstructures
This symposium addresses the computational challenges associated with modeling materials possessing complex, heterogeneous microstructures that span multiple length and time scales. The session will showcase advanced multiscale methodologies capable of capturing the intricate relationships between microstructural features and macroscopic properties in materials such as composites, polycrystalline aggregates, porous media, and biological materials. We invite contributions on hierarchical modeling approaches, concurrent multiscale methods, homogenization techniques, and scale-bridging algorithms that effectively link phenomena occurring from atomic to continuum scales.
Topics of particular interest include computational homogenization with microstructural evolution, reduced-order modeling techniques for complex microstructures, uncertainty quantification in multiscale simulations, and data-driven approaches for microstructure-property relationships. The symposium will explore applications to advanced materials systems including fiber-reinforced composites, nanocomposites, metamaterials, and bio-inspired hierarchical structures. We encourage submissions on novel numerical techniques for handling scale disparities, adaptive resolution methods, and parallel computing strategies for large-scale multiscale simulations. Special attention will be given to methods that incorporate microstructural variability and defects, techniques for virtual materials testing, and approaches that enable the inverse design of microstructures for targeted properties.
Materials platform (Invited session or workshop)
This special invited session and workshop series presents comprehensive materials platforms that integrate computational tools, databases, and workflows for accelerated materials discovery and design. The session will showcase state-of-the-art cyberinfrastructure initiatives that democratize access to advanced materials modeling capabilities, including cloud-based simulation platforms, automated workflow systems, and integrated computational materials engineering (ICME) frameworks. Distinguished speakers will present major platform developments including high-throughput computation systems, materials databases, and collaborative research environments that are transforming the materials research landscape.
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.
Development of Machine-Learning Potential
This symposium focuses on the rapidly advancing field of machine-learning interatomic potentials that promise to revolutionize materials simulations by combining quantum mechanical accuracy with classical molecular dynamics efficiency. The session will cover the entire pipeline of potential development, from data generation and feature engineering to model training and validation. We invite contributions on various machine-learning architectures including neural network potentials, Gaussian approximation potentials, moment tensor potentials, and graph neural networks, as well as emerging approaches that incorporate physical constraints and symmetries into the learning framework.
Key topics include strategies for generating diverse and representative training datasets, active learning approaches for efficient sampling of configuration space, uncertainty quantification in machine-learned predictions, and transferability across different chemical environments and thermodynamic conditions. The symposium will address practical challenges in potential development including computational scalability, long-range interactions, and the treatment of charged systems. We particularly encourage submissions on applications demonstrating the predictive power of machine-learning potentials for complex phenomena such as phase transitions, chemical reactions, and materials failure. Discussions will also cover software frameworks for potential development and deployment, benchmarking protocols, and best practices for ensuring reproducibility and reliability in machine-learning-based materials simulations.
AI-deployment
This symposium addresses the practical implementation and deployment of artificial intelligence solutions in materials science research and industrial applications. The session will explore the entire lifecycle of AI deployment, from model development and training to production-ready systems that can be integrated into existing materials research workflows and manufacturing processes. We invite contributions on containerization strategies, edge computing for materials characterization, real-time decision-making systems, and the integration of AI models with experimental equipment and simulation platforms.
Topics of special interest include MLOps (Machine Learning Operations) for materials science, automated model retraining and updating, handling of streaming data from experiments and simulations, and ensuring model robustness and reliability in production environments. The symposium will feature discussions on cloud-native architectures for scalable AI deployment, federated learning approaches for collaborative model development while preserving data privacy, and the challenges of deploying AI models in resource-constrained environments. We encourage submissions addressing regulatory compliance and validation requirements for AI deployment in materials-critical applications, explainable AI techniques for building trust in automated decision-making, and case studies demonstrating successful AI deployment in industrial materials development, quality control, and process optimization.
AI-assisted materials discovery
This symposium explores the transformative impact of artificial intelligence and machine learning on accelerating materials discovery and design. The session will showcase how AI techniques are revolutionizing the traditional materials development paradigm by enabling rapid screening of vast chemical spaces, predicting materials properties from composition and structure, and inverting the design process to identify materials with targeted functionalities. We invite contributions on generative models for materials design, reinforcement learning for optimization of materials properties, natural language processing for extracting materials knowledge from literature, and computer vision applications in materials characterization.
Key topics include active learning strategies for efficient exploration of materials space, physics-informed machine learning models that respect fundamental constraints, multi-objective optimization for materials with competing property requirements, and the integration of AI with high-throughput experimentation and computation. The symposium will address challenges in materials data including sparse datasets, data quality and standardization, and techniques for learning from small data through transfer learning and meta-learning approaches. We particularly encourage submissions on successful AI-driven discoveries of new materials for energy, electronics, catalysis, and structural applications, as well as discussions on the interpretability of AI models and their role in generating new materials insights and design principles.
Modeling and experiments of Interface-Driven Phenomena in Materials
This symposium focuses on the critical role of interfaces in determining materials properties and performance, bringing together computational modeling and experimental characterization to understand interface-driven phenomena. The session will explore various types of interfaces including grain boundaries, phase boundaries, heterointerfaces, and free surfaces, examining their structure, thermodynamics, kinetics, and influence on materials behavior. We invite contributions employing atomistic simulations, mesoscale modeling, continuum approaches, and advanced characterization techniques to elucidate interfacial phenomena in structural, functional, and energy materials.
Topics of particular interest include interface-mediated phase transformations, segregation and its effects on mechanical properties, interfacial transport phenomena, interface engineering for property optimization, and the role of interfaces in materials degradation. The symposium will feature discussions on advanced computational methods for interface modeling including grand canonical ensemble simulations, interface structure prediction algorithms, and multiscale approaches for capturing interface dynamics. We encourage submissions on cutting-edge experimental techniques such as aberration-corrected electron microscopy, atom probe tomography, and in-situ characterization methods that provide atomic-scale insights into interface structure and chemistry. Special emphasis will be placed on correlating computational predictions with experimental observations and developing predictive models for interface-property relationships.
Contact and Interface Mechanics
This symposium addresses the fundamental mechanics of contact and interfacial phenomena that govern tribological behavior, adhesion, and load transfer in materials systems. The session will explore multiscale modeling approaches and experimental techniques for understanding contact mechanics from atomic-scale friction to macroscopic wear, encompassing both elastic and plastic deformation regimes. We invite contributions on surface roughness effects, adhesive and cohesive contact models, friction mechanisms, wear prediction, and the mechanics of layered and coated systems.
Key topics include atomistic simulations of contact and sliding, mesoscale models for rough surface contact, continuum contact mechanics with coupled physics, and the role of third bodies and transfer films in tribological contacts. The symposium will feature discussions on environmental effects including mechanochemistry at interfaces, lubrication mechanisms from boundary to hydrodynamic regimes, and contact mechanics under extreme conditions of temperature, pressure, and sliding velocity. We particularly encourage submissions on machine learning approaches for contact mechanics problems, multiscale modeling of wear progression, bio-inspired surface designs for friction control, and applications in manufacturing processes, energy systems, and biomedical devices. Advanced experimental techniques for in-situ observation of contact phenomena and methods for extracting interfacial properties from contact mechanics measurements will also be highlighted.
Multiscale modeling of Materials in Extreme Environments
This symposium focuses on the computational challenges and methodological advances in modeling materials behavior under extreme conditions of temperature, pressure, radiation, and chemical environment. The session will address how extreme environments fundamentally alter materials properties through mechanisms operating across multiple scales, from atomic-level defect generation to macroscopic degradation. We invite contributions on radiation damage modeling, high-temperature oxidation and corrosion, shock and high-strain-rate deformation, and materials behavior in space and nuclear reactor environments.
Topics of special interest include accelerated molecular dynamics for radiation damage cascades, phase-field modeling of oxidation kinetics, continuum models for shock wave propagation, and integrated computational approaches for predicting materials lifetime under extreme conditions. The symposium will explore the unique challenges of modeling coupled phenomena such as radiation-enhanced diffusion, stress-corrosion cracking, and thermomechanical fatigue. We encourage submissions on materials for extreme environment applications including ultra-high temperature ceramics, radiation-tolerant alloys, thermal barrier coatings, and materials for hypersonic applications. Particular emphasis will be placed on validation against experiments under extreme conditions, uncertainty quantification in extrapolating to service conditions, and the development of accelerated testing protocols informed by multiscale modeling.
Multiscale Modeling of Solidification and Forming in Metals and Alloys
This symposium addresses the complex multiscale phenomena governing solidification and metal forming processes that are critical to manufacturing and materials processing. The session will explore computational approaches spanning from atomic-scale nucleation events to macroscopic heat and mass transfer, encompassing casting, welding, and various forming operations. We invite contributions on nucleation and growth kinetics, dendritic and eutectic solidification, grain structure evolution, microsegregation, and the development of processing-microstructure-property relationships in metallic systems.
Key topics include phase-field modeling of solidification microstructures, cellular automaton approaches for grain structure prediction, molecular dynamics simulations of solid-liquid interfaces, and integrated computational materials engineering (ICME) frameworks for process optimization. The symposium will feature discussions on thermomechanical modeling of forming processes including rolling, forging, and extrusion, with emphasis on texture evolution, dynamic recrystallization, and residual stress development. We particularly encourage submissions on multi-component alloy solidification, additive manufacturing process modeling, semi-solid processing, and the prediction of solidification defects such as porosity, hot tearing, and segregation. Advanced numerical techniques for handling moving boundaries, adaptive mesh refinement, and coupling of multiple physics will be highlighted, along with validation studies comparing simulations with in-situ characterization of solidification and forming processes.
Multiscale and multi-physics modeling of powder metallurgy and metal additive manufacturing processes
This symposium focuses on the computational modeling of powder-based manufacturing processes, with particular emphasis on metal additive manufacturing (MAM) technologies that are revolutionizing component design and production. The session will address the complex multiphysics phenomena occurring during powder bed fusion, directed energy deposition, and binder jetting processes, spanning from powder particle interactions to final part performance. We invite contributions on powder spreading and packing simulations, melt pool dynamics, solidification and microstructure evolution, residual stress and distortion prediction, and the development of process-structure-property relationships for additively manufactured components.
Topics of special interest include discrete element modeling of powder flow, computational fluid dynamics of melt pool behavior with Marangoni convection and vapor recoil, phase-field simulations of rapid solidification and grain structure development, and thermomechanical modeling of build-up processes. The symposium will explore machine learning approaches for process parameter optimization, defect prediction and mitigation strategies, and the unique challenges of modeling multi-material and functionally graded components. We encourage submissions on in-situ monitoring and control strategies informed by process models, topology optimization for additive manufacturing, and the prediction of anisotropic properties in built components. Special attention will be given to validation against experimental measurements, high-performance computing strategies for part-scale simulations, and the development of reduced-order models for rapid process qualification.
Multiscale Modeling and Experimentation on Fatigue and Damage indued failure
This symposium addresses the critical challenge of predicting fatigue life and damage-induced failure in engineering materials through integrated computational and experimental approaches. The session will explore mechanisms of crack initiation and propagation across multiple scales, from atomic-scale bond breaking to macroscopic crack growth, encompassing various loading conditions including high-cycle fatigue, low-cycle fatigue, and thermomechanical fatigue. We invite contributions on microstructure-sensitive fatigue models, damage mechanics approaches, probabilistic life prediction methods, and advanced experimental techniques for characterizing fatigue damage evolution.
Key topics include crystal plasticity modeling of fatigue crack initiation, cohesive zone models for crack propagation, continuum damage mechanics formulations, and the role of microstructural features such as inclusions, pores, and grain boundaries in fatigue failure. The symposium will feature discussions on environmental effects including corrosion fatigue and hydrogen embrittlement, variable amplitude loading and load sequence effects, and the challenges of very high cycle fatigue. We particularly encourage submissions on machine learning approaches for fatigue life prediction, multiscale modeling frameworks linking microstructural damage to component-level performance, and in-situ characterization techniques including digital image correlation, acoustic emission, and synchrotron-based methods. Applications to critical components in aerospace, automotive, energy, and biomedical sectors will be highlighted.
Modeling of Mechanics and Physics of Fracture
This symposium explores fundamental and applied aspects of fracture mechanics through advanced computational modeling and theoretical frameworks. The session will address brittle and ductile fracture mechanisms, crack nucleation and propagation, and the transition between different failure modes across various materials systems. We invite contributions on atomistic simulations of crack tip processes, continuum fracture mechanics, phase-field approaches to fracture, and peridynamic models, as well as experimental validation and novel characterization techniques.
Topics of particular interest include dynamic fracture and crack branching, fracture in heterogeneous and anisotropic materials, interface fracture and delamination, and the interplay between plasticity and fracture. The symposium will feature discussions on environmental fracture including stress corrosion cracking and hydrogen embrittlement, fracture under multiaxial and mixed-mode loading conditions, and size effects in fracture behavior. We encourage submissions on machine learning-enhanced fracture prediction, multiscale modeling linking atomic-scale mechanisms to engineering-scale failure, and fracture in emerging materials including high-entropy alloys, metamaterials, and bio-inspired composites. Special emphasis will be placed on predictive modeling of fracture toughness, the development of fracture criteria for complex loading conditions, and applications to structural integrity assessment and failure prevention.
Multiscale design of functional materials for energy conversion, harvesting and storage
This symposium addresses the computational design and optimization of advanced materials for sustainable energy technologies, spanning from photovoltaics and thermoelectrics to batteries and fuel cells. The session will explore how multiscale modeling approaches enable the rational design of materials with enhanced energy conversion efficiency, improved stability, and optimized transport properties. We invite contributions on electronic structure calculations for band gap engineering, molecular dynamics simulations of ion transport, mesoscale modeling of microstructure effects on performance, and device-level simulations incorporating materials properties.
Key topics include materials for solar cells including perovskites and organic photovoltaics, thermoelectric materials with high figure of merit, electrode and electrolyte materials for next-generation batteries, catalysts for fuel cells and electrolyzers, and materials for thermal energy storage. The symposium will feature discussions on high-throughput computational screening for energy materials discovery, machine learning approaches for property prediction and optimization, and the challenges of modeling degradation and lifetime in operating devices. We particularly encourage submissions on multiphysics modeling of coupled electronic-ionic-thermal transport, interface engineering for enhanced charge transfer, nanostructuring strategies for improved performance, and the integration of computational design with experimental synthesis and characterization. Special attention will be given to materials sustainability considerations and the development of earth-abundant alternatives to critical materials.
Multiscale design of functional materials for electrochemistry
This symposium focuses on the computational modeling and design of materials for electrochemical applications, addressing the complex interplay of electronic structure, ionic transport, and interfacial phenomena that govern electrochemical performance. The session will explore materials for batteries, supercapacitors, electrochemical sensors, and electrochromic devices, emphasizing how multiscale approaches capture phenomena from electron transfer at interfaces to device-level performance. We invite contributions on ab initio modeling of electrochemical reactions, molecular dynamics of electrolyte systems, continuum models for electrochemical transport, and integrated multiscale frameworks.
Topics of special interest include solid-electrolyte interphase formation and evolution, intercalation and conversion reaction mechanisms, electrocatalyst design for improved selectivity and efficiency, and ionic transport in solid-state electrolytes. The symposium will feature discussions on operando modeling approaches that capture materials behavior under electrochemical conditions, machine learning for accelerated discovery of electrode and electrolyte materials, and the challenges of modeling electrochemical stability windows and degradation mechanisms. We encourage submissions on novel computational methods for treating electrochemical interfaces, including constant potential simulations and implicit solvation models, as well as applications to emerging technologies such as solid-state batteries, metal-air batteries, and electrochemical CO2 reduction. Particular emphasis will be placed on bridging computational predictions with electrochemical characterization techniques.
Multiscale modeing of biomaterials and soft-matters
This symposium explores the unique challenges and opportunities in modeling biological and soft materials that exhibit complex hierarchical structures and time-dependent behavior. The session will address materials ranging from proteins and DNA to hydrogels and biological tissues, emphasizing how their functionality emerges from interactions across multiple scales. We invite contributions on molecular dynamics simulations of biomolecules, coarse-graining approaches for large-scale biological assemblies, continuum models for tissue mechanics, and hybrid methods that bridge molecular and continuum descriptions.
Key topics include protein folding and aggregation, DNA mechanics and packaging, lipid membrane dynamics, mechanics of the cytoskeleton and extracellular matrix, and the design of bio-inspired materials. The symposium will feature discussions on modeling mechanotransduction and cellular mechanobiology, self-assembly processes in soft matter systems, and the unique challenges of capturing entropic effects and thermal fluctuations. We particularly encourage submissions on machine learning approaches for biomolecular simulation, multiscale modeling of drug delivery systems, computational design of biomaterials for tissue engineering, and the mechanics of active matter. Special attention will be given to methods for handling the large conformational spaces of soft materials, techniques for modeling solvation and electrostatic interactions, and approaches for capturing the nonequilibrium nature of living systems.
Multiscale modeling of polymers and polymer composites
This symposium addresses the computational challenges in modeling polymeric materials and their composites, spanning from molecular-level chain dynamics to macroscopic mechanical behavior. The session will explore how polymer architecture, processing conditions, and reinforcement strategies determine final properties, emphasizing the need for multiscale approaches that capture phenomena across vast spatiotemporal scales. We invite contributions on molecular dynamics simulations of polymer chains, coarse-graining methods for entangled systems, micromechanical models for composites, and continuum approaches for viscoelastic behavior.
Topics of particular interest include polymer crystallization and glass transition, interfacial phenomena in nanocomposites, failure mechanisms in fiber-reinforced composites, and the modeling of polymer processing operations. The symposium will feature discussions on structure-property relationships in block copolymers and polymer blends, the effects of crosslinking and network formation, and the challenges of modeling polymer degradation and recycling. We encourage submissions on machine learning approaches for predicting polymer properties from chemical structure, multiscale modeling of stimuli-responsive polymers, computational design of high-performance composites, and the integration of processing-structure-property relationships. Special emphasis will be placed on sustainable polymer materials, including bio-based polymers and design for recyclability, as well as applications in aerospace, automotive, and biomedical sectors.
Multiscale Modelling of Structurally Disordered Materials
This symposium focuses on the unique challenges of modeling materials lacking long-range crystalline order, including glasses, amorphous solids, and materials with chemical or structural disorder. The session will address how disorder impacts materials properties from electronic structure to mechanical behavior, requiring specialized computational approaches beyond those developed for crystalline systems. We invite contributions on reverse Monte Carlo and molecular dynamics simulations of glass formation, first-principles modeling of amorphous materials, percolation and effective medium theories, and machine learning approaches for predicting properties of disordered systems.
Key topics include the glass transition and relaxation phenomena, medium-range order in amorphous materials, mechanical properties including ductility and brittleness in metallic glasses, and electronic transport in disordered semiconductors. The symposium will feature discussions on topological constraint theory, potential energy landscape approaches, and the modeling of aging and rejuvenation in glassy materials. We particularly encourage submissions on high-entropy alloys and compositionally complex materials, amorphous functional materials for energy applications, computational approaches for characterizing local structural environments, and the correlation between structural disorder and materials properties. Special attention will be given to validation against experimental probes of disorder including PDF analysis, EXAFS, and fluctuation electron microscopy, as well as applications to optical fibers, amorphous semiconductors, and bulk metallic glasses.
Methodology development for Scale Bridging in Materials Science
This symposium showcases fundamental advances in computational methodologies that enable seamless bridging across length and time scales in materials modeling. The session will address theoretical frameworks, numerical algorithms, and software implementations that connect phenomena occurring from electronic to continuum scales, emphasizing rigorous mathematical foundations and computational efficiency. We invite contributions on concurrent multiscale methods, hierarchical modeling approaches, coarse-graining techniques, and novel scale-bridging paradigms that advance the state-of-the-art in multiscale materials simulation.
Topics of special interest include quantum-to-continuum coupling methods, systematic coarse-graining procedures that preserve essential physics, homogenization theory for heterogeneous materials, and temporal scale bridging through accelerated dynamics and rare event sampling. The symposium will feature discussions on uncertainty quantification and error estimation in multiscale simulations, machine learning approaches for developing scale-bridging relationships, and the challenges of maintaining thermodynamic consistency across scales. We encourage submissions on adaptive resolution methods, domain decomposition strategies for multiscale problems, and the development of general-purpose multiscale simulation frameworks. Particular emphasis will be placed on mathematical rigor in scale transitions, computational complexity and scalability analysis, and benchmark problems for validating multiscale methodologies.
Heterogeneous Materials
This symposium addresses the modeling and characterization of materials with spatially varying composition, structure, or properties that give rise to enhanced or emergent functionality. The session will explore natural and engineered heterogeneous systems including functionally graded materials, particulate composites, polycrystalline aggregates, and materials with designed heterogeneity for optimal performance. We invite contributions on computational methods for generating realistic heterogeneous microstructures, property prediction from microstructural information, and optimization of heterogeneity for targeted applications.
Key topics include representative volume element analysis and statistical characterization of heterogeneous microstructures, bounds and estimates for effective properties, field localization and stress concentration effects, and failure initiation and propagation in heterogeneous media. The symposium will feature discussions on image-based modeling using CT and microscopy data, stochastic methods for uncertainty in heterogeneous materials, and topology optimization for heterogeneous material design. We particularly encourage submissions on machine learning for microstructure-property relationships, multiscale modeling of damage evolution in heterogeneous systems, bio-inspired heterogeneous materials, and applications to concrete, geological materials, and advanced composites. Special attention will be given to experimental validation of computational predictions and the development of design principles for engineering heterogeneity.
Multiscale insights into high and medium entropy alloys: From atomistic calculations to macroscopic applications
This symposium explores the rapidly expanding field of high-entropy alloys (HEAs) and medium-entropy alloys (MEAs), focusing on how multiscale computational approaches provide insights into their unique properties and enable design of new compositions. The session will address the fundamental challenges of modeling chemically complex alloys, including configurational entropy effects, local chemical ordering, and the vast compositional space available for exploration. We invite contributions on first-principles calculations of phase stability, molecular dynamics simulations of deformation mechanisms, machine learning for property prediction, and continuum modeling of mechanical behavior.
Topics of particular interest include thermodynamic modeling of multi-component phase diagrams, short-range order and its effects on properties, unique deformation mechanisms including transformation-induced plasticity, and the exceptional properties of HEAs at extreme temperatures. The symposium will feature discussions on high-throughput computational screening of HEA compositions, the role of lattice distortion in determining properties, diffusion and transport phenomena in concentrated alloys, and oxidation and corrosion resistance. We encourage submissions on machine learning approaches for navigating the vast compositional space, experimental validation of computational predictions, processing-microstructure relationships in HEAs, and applications in aerospace, nuclear, and catalysis sectors. Special emphasis will be placed on sustainable alloy design and the development of HEAs from abundant elements.
Multiscale simulations for reliability analysis
This symposium focuses on computational approaches for predicting materials and component reliability across multiple scales, addressing the stochastic nature of failure and the need for probabilistic design methodologies. The session will explore how multiscale simulations can quantify reliability under various loading conditions and environments, incorporating uncertainties in materials properties, manufacturing processes, and service conditions. We invite contributions on probabilistic fracture mechanics, reliability-based topology optimization, accelerated life testing simulations, and the integration of physics-based models with data-driven approaches for lifetime prediction.
Key topics include microstructure-sensitive reliability models, extreme value statistics for defect-driven failure, Bayesian approaches for updating reliability estimates with observed data, and multi-physics degradation modeling. The symposium will feature discussions on uncertainty propagation across scales, surrogate modeling for computationally efficient reliability assessment, and the challenges of rare event simulation. We particularly encourage submissions on digital twin approaches for structural health monitoring, machine learning for anomaly detection and remaining useful life prediction, reliability analysis for additive manufactured components with process-induced variability, and applications to critical infrastructure, aerospace systems, and energy generation facilities. Special attention will be given to verification and validation frameworks for reliability simulations and regulatory considerations in safety-critical applications.
Multiscale Modeling for Optical and Photonic Materials
This symposium addresses the computational design and optimization of materials for optical and photonic applications, spanning from fundamental light-matter interactions to device-level performance. The session will explore how multiscale modeling captures phenomena from electronic transitions and plasmonic resonances to photonic band structures and metamaterial responses. We invite contributions on first-principles calculations of optical properties, electromagnetic simulations of photonic structures, ray-tracing and wave propagation methods, and integrated approaches linking materials properties to device functionality.
Topics of special interest include band gap engineering for optoelectronic materials, plasmonic nanostructures and their applications, photonic crystals and metamaterials with designer optical properties, and nonlinear optical materials. The symposium will feature discussions on excitonic effects and many-body perturbation theory, time-dependent density functional theory for optical response, and the challenges of modeling light-matter interactions in nanostructured systems. We encourage submissions on inverse design of photonic structures using machine learning and topology optimization, multiscale modeling of organic light-emitting diodes and solar cells, quantum optical materials including single photon sources and quantum dots, and applications in displays, sensors, telecommunications, and quantum information processing. Particular emphasis will be placed on bridging atomistic calculations with continuum electromagnetic simulations and experimental optical characterization.
Multiscale Modeling for Electronic and Semiconductor Materials
This symposium focuses on the computational modeling of electronic and semiconductor materials that form the foundation of modern technology, addressing challenges from fundamental physics to device engineering. The session will explore how multiscale approaches enable understanding and optimization of electronic properties, carrier transport, and device performance in traditional and emerging semiconductor systems. We invite contributions on electronic structure calculations, quantum transport simulations, semiclassical device modeling, and the integration of atomistic insights with technology computer-aided design (TCAD).
Key topics include defect physics and its impact on electronic properties, interface and contact engineering for optimal charge injection, strain engineering and band structure modification, and thermal management in electronic devices. The symposium will feature discussions on wide bandgap and ultra-wide bandgap semiconductors, two-dimensional materials and van der Waals heterostructures, topological materials for electronic applications, and neuromorphic computing materials. We particularly encourage submissions on machine learning for accelerated device design, multiscale modeling of reliability and degradation mechanisms, quantum effects in scaled devices, and emerging memory technologies including resistive switching and phase change materials. Special attention will be given to materials and devices for power electronics, high-frequency applications, and quantum computing platforms.
Multiscale Modeling for Environmental and Catalytic Materials
This symposium addresses the computational modeling of materials for environmental remediation and catalysis, focusing on how multiscale approaches capture the complex interactions between materials, reactants, and environmental conditions. The session will explore materials for air and water purification, CO2 capture and conversion, sustainable chemical synthesis, and environmental sensing applications. We invite contributions on first-principles modeling of catalytic mechanisms, molecular simulations of adsorption and separation, reactor-scale modeling, and life cycle assessment of environmental materials.
Topics of particular interest include single-atom catalysts and their unique activity, metal-organic frameworks and porous materials for gas separation, photocatalysts for environmental applications, and bio-inspired catalytic systems. The symposium will feature discussions on operando modeling under realistic environmental conditions, machine learning for catalyst discovery and optimization, degradation mechanisms and catalyst regeneration strategies, and the challenges of modeling complex reaction networks. We encourage submissions on computational screening for selective catalysts, multiscale modeling of heterogeneous catalysis including support effects, plasma catalysis for environmental applications, and the design of materials for circular economy applications. Special emphasis will be placed on sustainable materials development, the prediction of catalyst stability under operating conditions, and the integration of computational design with experimental synthesis and testing.
Process Optimization / deployment
This symposium focuses on the practical implementation of multiscale modeling for industrial process optimization and deployment in manufacturing environments. The session will address how computational tools transition from research to production, enabling real-time process control, quality assurance, and continuous improvement in materials manufacturing. We invite contributions on digital twin development for manufacturing processes, integration of simulations with industrial IoT and sensor networks, real-time optimization algorithms, and case studies of successful deployment in industrial settings.
Key topics include process parameter optimization using physics-based and data-driven models, uncertainty quantification in industrial processes, inline quality prediction and defect prevention, and adaptive process control strategies. The symposium will feature discussions on cloud and edge computing architectures for process simulation, standardization and interoperability in digital manufacturing, workforce training and adoption challenges, and return on investment analysis for computational tools. We particularly encourage submissions on machine learning for process anomaly detection, hybrid physics-ML models for improved accuracy and interpretability, scale-up challenges from laboratory to production, and applications across various industries including aerospace, automotive, electronics, and energy. Special attention will be given to sustainability metrics in process optimization, regulatory compliance and certification requirements, and strategies for managing intellectual property in collaborative computational ecosystems.