Towards a unified nonlocal, peridynamics framework for the coarse-graining of molecular dynamics data with fractures

Molecular dynamics(MD)has served as a powerful tool for designing materials with reduced reliance on laboratory testing.However,the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely beyond reach.In this work,we propose a learning framework to extract a peridynamics model as a mesoscale continuum surrogate from MD simulated material fracture data sets.Firstly,we develop a novel coarse-graining method,to automatically handle the material fracture and its corresponding discontinuities in the MD displacement data sets.Inspired by the weighted essentially non-oscillatory(WENO)scheme,the key idea lies at an adaptive procedure to automatically choose the locally smoothest stencil,then reconstruct the coarse-grained material displacement field as the piecewise smooth solutions containing discontinuities.Then,based on the coarse-grained MD data,a two-phase optimizationbased learning approach is proposed to infer the optimal peridynamics model with damage criterion.In the first phase,we identify the optimal nonlocal kernel function from the data sets without material damage to capture the material stiffness properties.Then,in the second phase,the material damage criterion is learnt as a smoothed step function from the data with fractures.As a result,a peridynamics surrogate is obtained.As a continuum model,our peridynamics surrogate model can be employed in further prediction tasks with different grid resolutions from training,and hence allows for substantial reductions in computational cost compared with MD.We illustrate the efficacy of the proposed approach with several numerical tests for the dynamic crack propagation problem in a single-layer graphene.Our tests show that the proposed data-driven model is robust and generalizable,in the sense that it is capable of modeling the initialization and growth of fractures under discretization and loading settings that are different from the ones used during training.

Mechanism of stress distribution and failure around two different shapes of openings within fractured rock-like materials

The complexity of a rock masses structure can lead to high uncertainties and risk during underground engineering construction.Laboratory tests on fractured rock-like materials containing a tunnel were conducted,and twodimensional particle flow models were established.The principal stress and principal strain distributions surrounding the four-arc-shaped and inverted U-shaped tunnels were investigated,respectively.Numerical results indicated that the dip angle combination of preexisting fractures directly affects the principal stress,principal strain distribution and the failure characteristics around the tunnel.The larger the absolute value of the preexisting fracture inclination angle,the higher the crushing degree of compression splitting near the hance and the larger the V-shaped failure zone.With a decrease in the absolute value of the preexisting fracture inclination angle,the compressive stress concentration of the sidewall with preexisting fractures gradually increases.The types of cracks initiated around the four-arc-shaped tunnel and the inverted U-shape tunnel are different.When the fractures are almost vertical,they have a significant influence on the stress of the sidewall force of the four-arc-shaped tunnel.When the fractures are almost horizontal,they have a significant influence on the stress of the sidewall of the inverted U-shaped tunnel.The findings provide a theoretical support for the local strengthening design of the tunnel supporting structure.

Universality and Specificity of Fractal Dimension of Fractured Surfaces in Materials

After calculation on the fracture angles under various conditions of specific surface energies with different symmetry operations of rotation, the complicated behavior of dependence of fractal dimension on the structure of crystal is shown. It is found that the crack propagates along the weakest crystal plane no matter what the direction of the maximum stress is if the anisotropy is sufficiently strong; and then, the fractal dimension of the fractured surfaces might be determined by the approximate fractal structure already existed in the material. Specificity of the fractal dimension of fractured surfaces would be easy to appear in this case. Reversely, the crack propagates along the direction of the maximum stress no matter what direction of the weakest crystal plane is if the anisotropy is sufficiently weak. Universality of the fractal dimension of fractured surfaces would be possible to appear in this case. In many real materials, universality and specificity of the materials are associated. The fractal dimension measured may more or less be influenced by the structure of materials and it shows its universality through the specificity of materials.

Laboratory of Fatigue and Fracture for Materials(LFFM)

This laboratory was designated as Na-tional Laboratory in 1988 and is subordi-nate to the Institute of Metal Research(IMR),Academia Sinica.It is nowwell-equipped after rebuilding under a spe-cial grant-in-aid program from the centralgovernment.According to the policy of“Opening,Flowing and Serving the WholeCountry”for the national laboratories,vis-iting research fellows at home and fromabroad are welcome to join common re-search projects in this lab.

NONLOCAL THEORY STUDY ON FRACTURE TOUGHNESS OF CERAMIC MATERIALS

The theoretical calculation formulas for the plane strain fracture toughness of mode Ⅰand Ⅱcracks of ceramic materials are deduced in this paper by using the nonlocal elasticity theory and maximum tensile stress criterion The deduced formulas, which are independent of crack geometry,bear a relation to material parameters.It is shown through experiment that the theoretical value of fracture toughness is the lower limit of testing value. The theoretical calculation formulas for fracture toughness relate the macro-mechanical performance of materials with the micro-structural parameters and,therefore, are beneficial to fully understanding the physical mechanism of material rupture.

Quasimolecular Dynamic Simulation for Bending Fracture of Laminar Composite Materials

Recently, quasimolecular dynamics has been successfully used to simulate the deformation characteristics of actual size solid materials. In quasimolecular dynamics, which is an attempt to bridge the gap between atomistic and continuum simulations, molecules are aggregated into large units, called quasimolecules, to evaluate large scale material behavior. In this paper, a 2-dimensional numerical simulation using quasimolecular dynamics was performed to investigate laminar composite material fractures and crack propagation behavior in the uniform bending of laminar composite materials. It was verified that under bending deformation laminar composite materials deform quite differently from homogeneous materials

An analytical model for electrode-ceramic interaction in multilayer piezoelectric actuators

The present paper develops an analytical model for multi-electrodes in multi-layered piezoelectric actuators, in which the electrodes are vertical to and terminated at the edges of the medium and electroelastic field concentrations ahead of the electrodes in the multilayer piezoelectric actuators are examined. By considering a representative unit in realistic multilayers, the problem is formulated in terms of electric potential between the electrode tips and results in a system of singular integral equations in which the electric potential is taken as unknown function. Effects are investigated of electrode spacing and piezoelectric coupling on the singular electroelastic fields at the electrode tips, and closed-form expressions are given for the electromechanical field near the electrode tips. Exact solution for un-coupled dielectrics is provided, where no piezoelectric coupling is present.