||Experimental measurements exhibit uncertainties that are described by their precision and accuracy. The same holds true for computational results, as all models behind simulation methodologies have limitations. Traditionally, results from computational approaches have been reported without error bars. However, to be interpreted correctly, such results at any length scale need a careful evaluation of their uncertainties. Furthermore, a way to evaluate the predictability of simulation techniques is to validate their findings using other, experimental or computational, approaches.
This symposium will focus on stochastic methods, computational methodology development, and validation, as well as uncertainty evaluation for experimental and computational approaches at various length scale. The goal of the symposium is to cover these research topics in an interdisciplinary approach, which connects theory and experiment, with a view towards materials applications.
One of this year focus will be the development and validation of interatomic potentials for materials research and design, as advances in classical molecular dynamics and Monte Carlo Simulations are now paving the way for the rational design and development of materials. The advances in the predictive capability of these modeling methods are attributed to the increases in computational resources and advanced algorithms that have enabled the continued development of interatomic potentials to model complex interactions (metallic, covalent, ionic, van der Waals, or mixed) and phenomena at the atomic scales. This symposium brings together materials scientists and engineers, physicists, chemists, biologists, mathematicians, and data management experts, discuss the current state of the capabilities of interatomic potentials and their role in accelerated materials design for metals and metallic alloys.
There are 5 sessions planned covering: (1) validation and uncertainty evaluation for quantum-mechanical approaches, (2) interatomic potential development, (3) interatomic potential validation and uncertainty evaluation, (4) validation and uncertainty evaluation for finite element and multiscale modeling (effect of chosen constitutive equations, meshing, element types, coupling methods etc.), (5) advancements in stochastic methodologies (for material discovery)
Topics addressed in this symposium will include (but not be limited to):
- Evaluation of DFT exchange-correlation functional and pseudopotentials
- Development, validation and uncertainty quantification for interatomic potentials:
- Metals and Metallic alloys
- Reactive material systems
- Molecular, biomolecular and polymer systems
- Semiconductors and 2D materials
- Ceramics and ceramic composites
- Complex interfaces
- Phase transformation behavior at high temperatures and pressures
- Neural network and genetic algorithm approaches
- Advances in optimization algorithms and materials informatics
- Data mining
- Verification, validation, and uncertainty quantification for meso- and continuum scale modeling