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 but 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.
By solving the total energy equation, we obtain the formula of exchange-correlation functional for the first time. This functional is usually determined by fitting experimental data or the numerical results of models. In the uniform electron gas limit, our exchangecorrelation functional can exactly reproduce the results of Perdew-Zunger parameterization from the jellium model. By making use of a particular solution, our exchange-correlation functional could take into account the case of non-uniform electron density,and its validity can be confirmed through comparisons of the band structure, equilibrium lattice constant, and bulk modulus of aluminum and silicon. The absence of mechanical prescriptions for the systematic improvement of exchange-correlation functional hinders further development of density-functional theory(DFT), and the formula of exchange-correlation functional given in this study might provide a new perspective to help DFT out of this awkward situation.
Carbon nanotube fibers can be fabricated by the chemical vapor deposition spinning process. They are promising for a wide range of applications such as the building blocks of high-performance composite materials and micro-electrochemical sensors. Mechanical twisting is an effective means of enhancing the mechanical properties of carbon nanotube fibers during fabrication or by post processing. However, the effects of twisting on the mechanical properties remain an unsolved issue. In this paper, we present a two-scale damage mechanics model to quantitatively investigate the effects of twisting on the mechanical properties of carbon nanotube fibers. The numerical results demonstrate that the developed damage mechanics model can effectively describe the elastic and the plastic-like behaviors of carbon nanotube fibers during the tension process. A definite range of twisting which can effectively enhance the mechanical properties of carbon nanotube fiber is given. The results can be used to guide the mechanical twisting of carbon nanotube fibers to improve their properties and help optimize the mechanical performance of carbon nanotube-based materials.
