Phosphorene possesses a great potential for tribological applications due to its layered structure and for the capability of phosphorus to reduce friction and adhesion in steel–steel contacts. Here we present a comprehensive analysis of the static tribological properties of phosphorene based on first principles calculations. The most suitable exchange-correlation functional for describing the structural and electronic properties of multilayer phosphorene is carefully selected. The interlayer binding energy and shear strength are then calculated for two relative orientations of the layers. Layers stacked with the same orientation (armchair–armchair and zigzag–zigzag) are slippery as common solid lubricants, as MoS2 and graphite. While the armchair–zigzag orientation shows a remarkable superlubricity, with a reduction of one order of magnitude for the shear stress. We uncover the microscopic origin of such superlubric phase by analyzing the electronic charge at the layer interface.
We present a comprehensive ab initio, high-throughput study of the frictional and cleavage strengths of interfaces of elemental crystals with different orientations. It is based on the detailed analysis of the adhesion energy as a function of lateral, γ(x, y), and perpendicular displacements, γ(z), with respect to the considered interface plane. We use the large amount of computed data to derive fundamental insight into the relation of the ideal strength of an interface plane with its adhesion. Moreover, the ratio between the frictional and cleavage strengths is provided as good indicator for the material failure mode – dislocation propagation versus crack nucleation. All raw and curated data are made available to be used as input parameters for continuum mechanic models, benchmarks, or further analysis.
Adhesion energy,
a measure of the strength by which two surfaces
bind together, ultimately dictates the mechanical behavior and failure
of interfaces. As natural and artificial solid interfaces are ubiquitous,
adhesion energy represents a key quantity in a variety of fields ranging
from geology to nanotechnology. Because of intrinsic difficulties
in the simulation of systems where two different lattices are matched,
and despite their importance, no systematic, accurate first-principles
determination of heterostructure adhesion energy is available. We
have developed robust, automatic high-throughput workflow able to
fill this gap by systematically searching for the optimal interface
geometry and accurately determining adhesion energies. We apply it
here for the first time to perform the screening of around a hundred
metallic heterostructures relevant for technological applications.
This allows us to populate a database of accurate values, which can
be used as input parameters for macroscopic models. Moreover, it allows
us to benchmark commonly used, empirical relations that link adhesion
energies to the surface energies of its constituent and to improve
their predictivity employing only quantities that are easily measurable
or computable.
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