Defining Contact at the Atomic Scale

Abstract: Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate contacts a rigid, atomically flat surface or a spherical tip. The rigid surface is formed from a commensurate or incommensurate crystal or an amorphous solid. Spherical tips are made by bending crystalline planes or removing material outside a sphere. In continuum theory the fraction of atomically flat surfaces that is in contact rises sharply from zero to unity when a load is applied. This simple behavior is surprisingly difficult to reproduce with atomic scale definitions of contact. Due to thermal fluctuations, the number of atoms making contact at any instant rises linearly with load over a wide range of loads. Pressures comparable to the ideal hardness are needed to achieve full contact at typical temperatures. A simple harmonic mean-field theory provides a quantitative description of this behavior and explains why the instantaneous forces on atoms have a universal exponential form. Contact areas are also obtained by counting the number of atoms with a time-averaged repulsive force. For adhesive interactions, the resulting area is nearly independent of temperature and averaging interval, but usually rises from zero to unity over a range of pressures that is comparable to the ideal hardness. The only exception is the case of two identical commensurate surfaces. For nonadhesive surfaces, the mean pressure is repulsive if there is any contact during the averaging interval $\Delta t$. The associated area is very sensitive to $\Delta t$ and grows monotonically. Similar complications are encountered in defining contact areas for spherical tips.