5 papers
Insights into the adhesion and delamination strength of carbon films on metals by high-throughput ab initio calculations
Elisa Damiani, Margherita Marsili, Maria Clelia Righi
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limi…
Velocity dependence of kinetic friction by multi-scale Quantum Mechanics/Green's Function molecular dynamics
Alberto Pacini, Seiji Kajita, Gabriele Losi +1
Atomistic simulations are powerful tools for investigating tribological phenomena at a fundamental level; however, simulating a tribological system remains challenging due to the m…
Sliding properties of Transition Metal Dichalcogenide bilayers
Pier Luigi Silvestrelli, S. Subashchandrabose, Alberto Ambrosetti +1
Transition-metal dichalcogenides (TMDs) are valuable as solid lubricants because of their layered structure, which allows for easy shearing along the basal planes. Using Density Fu…
fair_data.py: implementing FAIR data compliance in Tribchem
Lucrezia Berghenti, Elisa Damiani, Margherita Marsili +1
The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and r…
On the role played by electrons in the stress-strain curves of ideal crystalline solids
Margherita Marsili, Elisa Damiani, Davide Dalle Ave +2
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in…