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We develop the coarse-grained (CG) potentials of single-walled carbon nanotubes (SWCNTs) in CNT bundles and buckypaper for the study of the static and dynamic behaviors. The explicit expressions of the CG stretching, bending and torsion potentials for the nanotubes are obtained by the stick-spiral and the beam models, respectively. The non-bonded CG potentials between two different CG beads are derived from analytical results based on the cohesive energy between two parallel and crossing SWCNTs from the van der Waals interactions. We show that the CG model is applicable to large deformations of complex CNT systems by combining the bonded potentials with non-bonded potentials. Checking against full atom molecular dynamics calculations and our analytical results shows that the present CG potentials have high accuracy. The established CG potentials are used to study the mechanical properties of the CNT bundles and buckypaper efficiently at minor computational cost, which shows great potential for the design of micro- and nanomechanical devices and systems. [ABSTRACT FROM AUTHOR]

Abstract: We present a surface stacking fault (SSF) energy approach to predicting defect nucleation from the surfaces of surface-dominated nanostructure such as FCC metal nanowires. The approach leads to a criterion that predicts the initial yield mechanism via either slip or twinning depending on whether the unstable twinning energy or unstable slip energy is smaller as determined from the resulting SSF energy curve. The approach is validated through a comparison between the SSF energy calculation and low-temperature classical molecular dynamics simulations of copper nanowires with different axial and transverse surface orientations, and cross sectional geometries. We focus on the effects of the geometric cross section by studying the transition from slip to twinning previously predicted in moving from a square to rectangular cross section for nanowires, and also for moving from a rhombic to truncated rhombic cross sectional geometry for nanowires. We also provide the important demonstration that the criterion is able to predict the correct deformation mechanism when full dislocation slip is considered concurrently with partial dislocation slip and twinning. This is done in the context of rhombic 〈110〉 aluminum nanowires which do not show a tensile reorientation due to full dislocation slip. We show that the SSF energy criterion successfully predicts the initial mode of surface-nucleated plasticity at low temperature, while also discussing the effects of strain and temperature on the applicability of the criterion. [Copyright &y& Elsevier]

Recent studies on nanomechanical devices based on low-dimensional nanomaterials have revealed several different types of thermal fluctuation gradient induced tangential entropic forces (TEFs), including expulsion force, edge force, thermophoretic force, nanodurotaxis force, etc. While all these forces originate from thermal fluctuation gradients, they can take different forms for different problems and have been treated case-by-case in the literature. Here, we develop a unified theoretical framework for TEFs in layered low-dimensional materials. In particular, we derive explicit analytical solutions for TEFs in layered two-dimensional materials and validate them with molecular dynamics simulations for various bilayers composed of graphene, graphyne, hexagonal-boron nitride (h -BN), boron-carbon-nitride (BCN), and double walled nanotubes. We present also approximate solutions to TEFs in hetero- or substrate-supported-bilayers based on a solution-guided machine learning (SGML) technique. The developed concept for TEFs is unique to nanomechanical systems and may serve as one of the founding pillars of nanomechanics. [ABSTRACT FROM AUTHOR]