This paper presents a systematic approach to treating the interfaces between the localized (fine grain) and peripheral (coarse grain) domains in atomic scale simulations of crystalline solids. Based on Fourier analysis of regular lattices structures, this approach allows elimination of unnecessary atomic degrees of freedom over the coarse grain, without involving an explicit continuum model for the latter. The mathematical formulation involves compact convolution operators that relate displacements of the interface atoms and the adjacent atoms on the coarse grain. These operators are defined by geometry of the lattice structure, and interatomic potentials. Application and performance are illustrated on quasistatic nanoindentation simulations with a crystalline gold substrate. Complete atomistic resolution on the coarse grain is alternatively employed to give the benchmark solutions. The results are found to match well for the multiscale and the full atomistic simulations.
This paper reviews three important aspects of tribology (adhesion, lubrication and wear) on the atomic scale with a focus on our work on aluminum surfaces. Adhesion is critical to the success of many applications but there is no simple analytical model available to predict adhesion between different materials, so we discuss the use of electronic structure methods to investigate adhesion between Al and various ceramics to determine the factors that control adhesion. Lubricants used to control friction usually include 'boundary additives' to bind the lubricant more strongly to the surface, so that higher stresses can be employed and wear can be reduced. Little is known about how boundary additives bond to Al surfaces, so we used electronic structure methods to investigate that phenomenon. Regarding wear, we review the literature on molecular dynamics simulations to investigate nanoindentation and wear. We discuss our molecular dynamics simulations of nanoindentation and asperity-asperity shear and the effect of temperature, loading rate, interaction strength and geometry.
Here, we report a new crystal, (C3N6H7)2SiF6∙H2O, which exhibits a large birefringence (0.152@550 nm) resulting from the aligned [C3N6H7]+ cations. Notably, its energy gap breaks the limit of the organic...
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