Dear friends and colleagues,

Given your expertise in atomistic simulations for materials design and applications with a focus on thin films, we would like to inform you about Session B6 “Computationally-aided Materials Design”, held at the 49th International Conference for Metallurgical Coatings and Thin Films (ICMCTF), taking place in San Diego, California, May 21-26, 2023.

 
With increasing complexity in materials and their ever-growing range of applications, there is a great need to understand the material characteristics at the atomic 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 the method developments and related software implementations development in recent years, make it possible to calculate real materials properties and thus provide a roadmap for experimental materials synthesis. This session focuses on computationally-guided experimental studies and purely computational investigations. It welcomes contributions from atomistic investigations employed in materials design, including first-principles approaches, molecular dynamics, and Monte Carlo simulations. Papers are solicited on both experimental and modeling studies for, e.g.: (i) synthesis/characterization/measurements supported by predictions of material properties; (ii) atomic/electronic-scale understanding of experimental observations; (iii) identification of correlations and/or causation between atomic scale-and-macroscale properties or phenomena. Machine learning and big data approaches are also welcome in combination or substitution of more traditional atomistic methods.

 

B6. Invited Speakers:

• Philippe Djemia, Université Paris, France, “Computational Supports to Identify Structural and Elastic Relationship of Crystalline and Amorphous Thin Films Alloys”
• Susan B. Sinnott, The Pennsylvania State University, USA, “Investigation of Structure-Property Relationships in High-Entropy Oxides”
• Yen-Hsun Su, National Cheng Kung University, Taiwan, “Selection of Photosensitive Materials on Metal Oxide Surface by Using Machine Learning”

Since you have published important contributions in this field, we encourage you to participate in this session and contribute with an abstract. Note that the abstract submission deadline is November 15, 2022.

For further details on the conference and the venue, we refer to the webpage https://icmctf2023.avs.org/.

We would be grateful if you could also spread the word among your collaborators, co-workers and students and encourage them to submit an abstract specifically for this session.

After two years of the pandemic, the last ICMCTF in 2022 took place in person. It was a great opportunity to get in touch face-to-face with colleagues and friends after a long break, to exchange our progress and experience, and to share our passion for science! Be part of such an inspiring event also next year!

Looking forward to seeing you in sunny San Diego!

With kind regards,

The Session organizers:
David Holec ([email protected]), Montanuniversität Leoben, Austria
Davide Sangiovanni (davide.[email protected]), Linköping University, Sweden