Minisymposium Presentation

Solid-solid interfaces are ubiquitous in science and their tribological, electronic, optical, and magnetic properties impact the functionality of many technologies, from engines to solar cells. Studying solid-solid interfaces experimentally is challenging due to their buried nature. Simulations help bridge knowledge gaps and serve as powerful tools for screening and designing solutions. I will present how we address the computational challenges posed by the automatized, first-principles study of solid-solid interfaces by developing Tribchem [1]. Tribchem is a python software based on the FireWorks platform that automates the creation and optimization of interface models, the identification of the optimal computational parameters, job submission, and data retrieval and storage. Importantly, in the FAIR framework, within Tribchem a high-level interface class is defined to store/retrieve results from its own database and connect to public ones. I will show how Tribchem is applied to study the tribological properties of different classes of interfaces as metal-metal, metal-semiconductor, and metal-2D-materials [2]. These results are part of the ERC-SLIDE project (Grant agreement No. 865633). [1] G. Losi, O. Chehaimi, and M.C. Righi, Journal of Chemical Theory and Computation (2023). [2] P. Restuccia, G. Losi, O. Chehami, M. Marsili, and M.C. Righi, ACS Applied Materials & Interfaces (2023).