Bending-induced phase transition in monolayer black phosphorus is investigated through first principles calculations.By wrapping the layer into nanotubes along armchair and zigzag directions with different curvatures, it is found that phase transitions of the tubes occur when radius of curvature is smaller than 5 in bending along the zigzag direction, while the tubes remain stable along the armchair direction. Small zigzag tubes with odd numbered monolayer unit cells tend to transfer toward armchair-like phases, but the tubes with even numbered monolayer unit cells transfer into new complex bonding structures. The mechanism for the bending-induced phase transition is revealed by the comprehensive analyses of the bending strain energies, electron density distributions, and band structures. The results show significant anisotropic bending stability of black phosphorus and should be helpful for its mechanical cleavage fabrication in large size.
Based on the crystal plasticity theory and interatomic potential, in this paper a new thermo-elasto-plasticity constitutive model is proposed to study the behavior of metal crystals at finite temperature. By applying the present constitutive model, the stress-strain curves under uniaxial tension at different temperatures are calculated for the typical crystal Al, and the calculated results are compared with the experimental results. From the comparisons, it can be seen that the present theory has the capability to describe the thermo-elasto-plastic behavior of metal crystals at finite temperature through a concise and explicit calculation process.
Molecular dynamics simulations are performed to investigate the deformation behavior of nanocrystalline Ni with pre-twin atom structure.The simulation sample is composed of four grains with average size 12 nm.The simulation technique of isobaric-isothermal ensemble(NPT) with high pressure is applied to obtain a sample with two circle twins.Under uniaxial tensile and shear loading,as well as different detwinning deformation behaviors are observed.Under uniaxial tension the detwinning deformation is induced by the event of grain growth,and it is supported by local energy analysis.Under the shear loading the detwinning deformation is related to the loading rate.The results show that there may be a critical shear rate.As the shear rate is sufficiently high the circle twin is found to be failed;as the shear rate is less than that rate,the size of circle twin become smaller and gradually approach a constant value.Our simulation results are in good agreement with experiment observation.
We find by ab initio simulations that significant overall tensile strain can be induced by pure bending in a wide range of two-dimensional crystals perpendicular to the bending moment, just like an accordion being bent to open.This bending-induced tensile strain increases in a power law with bent curvature and can be over 20% in monolayered black phosphorus and transition metal dichalcogenides at a moderate curvature of 2 nm-1but more than an order weaker in graphene and hexagon boron nitride. This accordion effect is found to be a quantum mechanical effect raised by the asymmetric response of chemical bonds and electron density to the bending curvature.
