Multi-scale model predicting friction of crystalline materials
arXiv:2203.16608 · doi:10.1002/admi.202100914
Abstract
We present a multi-scale computational framework suitable for designing solid lubricant interfaces fully in silico. The approach is based on stochastic thermodynamics founded on the classical thermally activated two-dimensional Prandtl-Tomlinson model, linked with First Principles methods to accurately capture the properties of real materials. It allows investigating the energy dissipation due to friction in materials as it arises directly from their electronic structure, and naturally accessing the time-scale range of a typical friction force microscopy. This opens new possibilities for designing a broad class of material surfaces with atomically tailored properties. We apply the multi-scale framework to a class of two-dimensional layered materials and reveal a delicate interplay between the topology of the energy landscape and dissipation that known static approaches based solely on the energy barriers fail to capture.
References in corpus (13)
- SciPy 1.0--Fundamental Algorithms for Scientific Computing in Python
- Stochastic thermodynamics, fluctuation theorems, and molecular machines
- The Entropy Production Fluctuation Theorem and the Nonequilibrium Work Relation for Free Energy Differences
- Two-dimensional materials from high-throughput computational exfoliation of experimentally known compounds
- Brownian Carnot engine
- Ensemble and Trajectory Thermodynamics: A Brief Introduction
- Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
- Thermodynamics of a Colloidal Particle in a Time-Dependent Non-Harmonic Potential
- Steady state fluctuation relations for systems driven by an external random force
- Mechanical and Tribological Properties of Layered Materials Under High Pressure: Assessing the Importance of Many-Body Dispersion Effects
- Load-velocity-temperature relationship in frictional response of microscopic contacts
- Friction and Nonlinear Dynamics
- Thermolubricity and the Jarzynski equality