Dear colleagues,

We would like like to draw your attention to a specialized session:

F5: In-Silico Design of Novel Materials by Quantum Mechanics and Classical Methods

organized within symposium F: New Horizons in Coatings and Thin Films at the ICMCTF 2022 conference (May 22-27, 2022, San Diego, CA, USA).

Please note the fast approaching abstract submission deadline on November 1, 2021!

Session description:
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 levels. 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 Symposium 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. Contributions employing machine learning and big data approach are particularly welcome to complement the more traditional atomistic methods. 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.

Invited Speakers:

• Cheng Jianli, Lawrence Berkeley Laboratory, USA, “Computational Screening of Amorphous Cathode Coatings for High-Voltage Li-ion Battery Applications”
• Prashanth Srinivasan, University of Stuttgart, Germany, “Machine Learning Assisted Ab Initio Thermodynamics of Novel Materials”
• Davide Sangiovanni, Linköping University, Sweden, “Atomistic Understanding of Plasticity at Crack Tips in Refractory Ceramics”
• Susan Sinnott, The Pennsylvania State University, USA, “Advancing Computational Methods for Heterogeneous Material Systems”

David Holec, Montanuniversität Leoben, Austria
Ivan G Petrov, MRL, Univ. of Illinois, USA; Linköping University, Sweden
Symposium organizers