Advancing Solid Interface and Lubricants by First Principles Materials Design

“Advancing Solid Interface and Lubricants by First Principles Material Design” (SLIDE) is a project founded by the European Research Council through a Consolidator Grant and hosted by the University of Bologna. The principal investigator is Prof. Maria Clelia Righi. The activities started on November the 1st 2020. The goal of the project is to port material design paradigm based on first principles material discovery to the field of tribology to advance the study of solid interfaces and design materials to reduce friction.”

Friction and wear are common phenomena that impact all applications where moving components are in contact, from micro-electromechanical systems to wind turbines, and result in massive economic and environmental costs. By advancing tribological materials impressive energy savings, and consequent reduction of CO2 emissions, can be obtained. However, optimizing lubricant materials is challenging because their performances are ruled by molecular-level processes that occur at the buried interface, which are extremely difficult to monitor by experiments. Simulations can play a decisive role here, in particular those based on quantum mechanics, which is essential to accurately describe material interactions in conditions of enhanced reactivity as those imposed by the mechanical stresses applied.

The main goals of SLIDE are:

I) Develop and apply multiscale simulations based on quantum mechanics to monitor the chemical processes occurring at sliding interfaces. These in-silico experiments will constitute powerful tools to design efficient end environmental friendly lubricant materials. Moreover, they will provide fundamental understanding on chemical reactions activated by mechanical forces.

II) Develop a workflow for high throughput screening of hundreds of solid interfaces. A database for interfacial properties such as adhesion and shear strength will be created. Such database will constitute a source of realistic parameters for macro-scale models  paving the way for multiscale approaches to interface science.