| Scope |
Recent advances in computational methods, computing power, and materials informatics are enabling the predictive discovery and design of materials for technologically relevant applications. In particular, quantum mechanical ab-initio methods, including DFT, DMFT, QMC, and TDDFT, have been pivotal in developing atomistic-scale understanding of complex phenomena and in designing emerging materials such as superconductors, topological insulators, magnetic materials, photocatalysts, battery materials, and quantum materials. This symposium will cover the state-of-the-art application and integration of computational methods, with particular emphasis on ab initio simulation approaches, along with targeted experiments and materials informatics, to accelerate the discovery and design of emerging materials. In addition, to broaden the discovery-to-design pipeline while maintaining a strong physics-based focus, the symposium will also welcome contributions that leverage classical atomistic simulation (e.g., molecular dynamics), advanced interatomic potentials, and rare-event/accelerated dynamics to reveal mechanisms associated with defects, disorder, interfaces, and microstructural evolution, and to connect atomistic insights to materials performance under realistic operating conditions.
Topics addressed in this symposium will include (but not be limited to):
Computational discovery and design of correlated electron materials, quantum materials, superconductors, magnetic materials, topological materials/insulators, photocatalytic materials, battery and energy-storage materials, nanoelectronics, and power and RF electronics
Use of computational acceleration approaches (e.g., materials informatics–enabled screening, genetic algorithms, cluster expansion) in support of discovery and design of emerging materials
Large-scale atomistic simulation of defects, disorder, interfaces, surfaces, and grain boundaries in emerging materials (e.g., via classical molecular dynamics and advanced interatomic potentials)
Rare-event and accelerated dynamics for diffusion, nucleation, phase transformations, electrochemical degradation, and failure mechanisms
Beyond Li-ion energy-storage materials and mechanisms: solid-state electrolytes/interphases, Na-ion, multivalent systems, conversion chemistries, and dendrite/interfacial stability
Catalysis and electro/thermochemical conversion materials: CO₂ conversion, water-splitting/electrolysis, ammonia synthesis/decomposition, and catalyst stability under operating conditions
Materials for extreme environments and reliability-critical applications: radiation tolerance, corrosion/oxidation resistance, high-temperature functional materials, and coupled field/stress effects (temperature, electric/magnetic fields, pressure) |