Topical Symposium 3 – (Jointly sponsored by ICMCTF and AQS)
With increasingly complex materials being synthesized for an ever-growing range of applications, there is a great need for understanding material properties at the atomistic and electronic level. To this end, quantum mechanical and classical methods are incredibly powerful tools capable of guiding the entire design process. Tremendous improvements in computational resources, coupled with software development in recent years, make it possible to calculate real materials properties and thus provide a roadmap for experimental materials synthesis.
This TS will cover a range of computational methodologies employed in materials design, incorporating fundamental first-principles calculations probing structure-property relationships, density-functional ab initio molecular dynamics (AIMD) simulations at finite temperatures that allow us to identify atomistic processes and associated changes in electronic structure which control strength, plasticity, and fracture in materials, through to large-scale ‘virtual experiments’ tackled using a classical Molecular Dynamics approach.
This session will bring together world-experts in computational materials science with the broad community of thin film and coating growers within ICMCTF. It will highlight representative examples of data-driven materials design, which span from theoretical prediction to experimental validation via synthesis, characterization, and testing, showcasing rapid iteration between ideas, computations, insight and new materials development.
TS3. Invited Speakers:
- Grégory Abadias, Institut Pprime – CNRS – ENSMA – Université de Poitiers, France, “Computational Modeling of 3D Thin Film Growth Morphology: Influence of Angular and Energy Distribution of Particle Flux”
- Björn Alling, Linköping Univ., IFM, Thin Film Physics Div., Sweden
- Giacomo Po, University of Miami, USA, Plasticity and Fracture in Transition Metal Carbides
- Jochen Michael Schneider, RWTH Aachen University, Germany, “Are Hard Coatings Predictable?”
- Susan Sinnott, Penn State University, USA, “Growth and Properties of Thin Films”