Dissipation and adhesion hysteresis between (010) forsterite surfaces using molecular-dynamics simulation and the Jarzynski equality

BD Doan and PK Schelling, COMPUTATIONAL MATERIALS SCIENCE, 206, 111259 (2022).

DOI: 10.1016/j.commatsci.2022.111259

Dissipation and adhesion are important in many areas of materials science, including friction and lubrication, cold spray deposition, and micro-electromechanical systems (MEMS). Another interesting problem is the adhesion of mineral grains during the early stages of planetesimal formation in the early solar system. Molecular-dynamics (MD) simulation has often been used to elucidate dissipative properties, most often in the simulation of sliding friction. In this paper, we demonstrate how the reversible and irreversible work associated with interactions between planar surfaces can be calculated using the dynamical contact simulation approach based on MD and empirical potentials. Moreover, it is demonstrated how the approach can obtain the free-energy delta A(z) as a function of separation between two slabs using the Jarzynksi equality applied to an ensemble of trajectories which deviate significantly from equilibrium. Furthermore, the dissipative work can also be obtained using this method without the need to compute an entire cycle from approach to retraction. It is expected that this technique might be used to efficiently compute dissipative properties which might enable the use of more accurate approaches including density-functional theory. In this paper, we present results obtained for forsterite surfaces both with and without MgO-vacancy surface defects. It is shown that strong dissipation is possible when MgO-vacancy defects are present. The mechanism for strong dissipation is connected to the tendency of less strongly-bound surface units to undergo large displacements including mass transfer between the two surfaces. Systems with strong dissipation tend to exhibit a long-tailed distribution rather than the Gaussian distribution often anticipated in near- equilibrium applications of the JE.

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