This paper proposes an adaptive atomistic- continuum numerical method for quasi-static crack growth. The phantom node method is used to model the crack in the continuum region and a molecular statics model is used near the crack tip. To ensure self-consistency in the bulk, a virtual atom cluster is used to model the material of the coarse scale. The coupling between the coarse scale and fine scale is realized through ghost atoms. The ghost atom positions are interpolated from the coarse scale solution and enforced as boundary conditions on the fine scale. The fine scale region is adaptively enlarged as the crack propagates and the region behind the crack tip is adaptively coarsened. An energy criterion is used to detect the crack tip location. The triangular lattice in the fine scale region corresponds to the lattice structure of the (111) plane of an FCC crystal. The Lennard-Jones potential is used to model the atom–atom interactions. The method is implemented in two dimensions. The results are compared to pure atomistic simulations; they show excellent agreement.
A phantom-node method is developed for three-node shell elements to describe cracks. This method can treat arbitrary cracks independently of the mesh. The crack may cut elements completely or partially. Elements are overlapped on the position of the crack, and they are partially integrated to implement the discontinuous displacement across the crack. To consider the element containing a crack tip, a new kinematical relation between the overlapped elements is developed. There is no enrichment function for the discontinuous displacement field. Several numerical examples are presented to illustrate the proposed method.
This paper presents a strain smoothing procedure for the extended finite element method (XFEM). The resulting “edge-based” smoothed extended finite element method (ESm-XFEM) is tailored to linear elastic fracture mechanics and, in this context, to outperform the standard XFEM. In the XFEM, the displacement-based approximation is enriched by the Heaviside and asymptotic crack tip functions using the framework of partition of unity. This eliminates the need for the mesh alignment with the crack and re-meshing, as the crack evolves. Edge-based smoothing (ES) relies on a generalized smoothing operation over smoothing domains associated with edges of simplex meshes, and produces a softening effect leading to a close-to-exact stiffness, “super-convergence” and “ultra-accurate” solutions. The present method takes advantage of both the ES-FEM and the XFEM. Thanks to the use of strain smoothing, the subdivision of elements intersected by discontinuities and of integrating the (singular) derivatives of the approximation functions is suppressed via transforming interior integration into boundary integration. Numerical examples show that the proposed method improves significantly the accuracy of stress intensity factors and achieves a near optimal convergence rate in the energy norm even without geometrical enrichment or blending correction.
Rapid advancements of modern technologies put high demands on mathematical modelling of engineering systems. Typically, systems are no longer “simple” objects, but rather coupled systems involving multiphysics phenomena, the modelling of which involves coupling of models that describe different phenomena. After constructing a mathematical model, it is essential to analyse the correctness of the coupled models and to detect modelling errors compromising the final modelling result. Broadly, there are two classes of modelling errors: (a) errors related to abstract modelling, eg, conceptual errors concerning the coherence of a model as a whole and (b) errors related to concrete modelling or instance modelling, eg, questions of approximation quality and implementation. Instance modelling errors, on the one hand, are relatively well understood. Abstract modelling errors, on the other, are not appropriately addressed by modern modelling methodologies. The aim of this paper is to initiate a discussion on abstract approaches and their usability for mathematical modelling of engineering systems with the goal of making it possible to catch conceptual modelling errors early and automatically by computer assistant tools. To that end, we argue that it is necessary to identify and employ suitable mathematical abstractions to capture an accurate conceptual description of the process of modelling engineering systems.
The distinguishing structural feature of single-layered black phosphorus is its puckered structure, which leads to many novel physical properties. In this work, we first present a new parameterization of the Stillinger–Weber potential for single-layered black phosphorus. In doing so, we reveal the importance of a cross-pucker interaction term in capturing its unique mechanical properties, such as a negative Poisson's ratio. In particular, we show that the cross-pucker interaction enables the pucker to act as a re-entrant hinge, which expands in the lateral direction when it is stretched in the longitudinal direction. As a consequence, single-layered black phosphorus has a negative Poisson's ratio in the direction perpendicular to the atomic plane. As an additional demonstration of the impact of the cross-pucker interaction, we show that it is also the key factor that enables capturing the edge stress-induced bending of single-layered black phosphorus that has been reported in ab initio calculations.
The lattice dynamics properties are investigated for twisting bilayer graphene. There are big jumps for the inter-layer potential at twisting angle θ=0° and 60°, implying the stability of Bernal-stacking and the instability of AA-stacking structures, while a long platform in [8,55]° indicates the ease of twisting bilayer graphene in this wide angle range. Significant frequency shifts are observed for the z breathing mode around θ=0° and 60°, while the frequency is a constant in a wide range [8,55]°. Using the z breathing mode, a mechanical nanoresonator is proposed to operate on a robust resonant frequency in terahertz range.
We perform both classical molecular dynamics simulations and beam model calculations to investigate the Young's modulus of kinked silicon nanowires (KSiNWs). The Young's modulus is found to be highly sensitive to the arm length of the kink and is essentially inversely proportional to the arm length. The mechanism underlying the size dependence is found to be the interplay between the kink angle potential and the arm length potential, where we obtain an analytic relationship between the Young's modulus and the arm length of the KSiNW. Our results provide insight into the application of this novel building block in nanomechanical devices.
The upper limit of the thermal conductivity and the mechanical strength are predicted for the polyethylene chain, by performing the ab initio calculation and applying the quantum mechanical non-equilibrium Green’s function approach. Specially, there are two main findings from our calculation: (1) the thermal conductivity can reach a high value of 310 Wm−1 K−1 in a 100 nm polyethylene chain at room temperature and the thermal conductivity increases with the length of the chain; (2) the Young’s modulus in the polyethylene chain is as high as 374.5 GPa, and the polyethylene chain can sustain 32.85%±0.05% (ultimate) strain before undergoing structural phase transition into gaseous ethylene.
This paper presents several aspects of characterization of welding heat source parameters in Goldak’s double ellipsoidal model using Sysweld simulation of welding of two overlapping beads on a substrate steel plate. The overlap percentages ranged from 40% to 80% in increments of 10%. The new material properties of the fused metal were characterized using Weldware and their continuous cooling transformation curves. The convective and radiative heat transfer coefficients as well as the cooling time t8/5 were estimated using numerical formulations from relevant standards. The effects of the simulation geometry and mesh discretization were evaluated in terms of the factor F provided in Sysweld. Eventually, the parameters of Goldak’s double ellipsoidal heat source model were determined for the welding simulation of overlapping beads on the plate and the simulated bead geometry, extent of the molten pool and the HAZ were compared with the macrographs of cross-sections of the experimental weldments. The results showed excellent matching, thus verifying this methodology for determination of welding heat source parameters.
In this paper we present a theoretical background for a coupled analytical–numerical approach to model a crack propagation process in two-dimensional bounded domains. The goal of the coupled analytical–numerical approach is to obtain the correct solution behaviour near the crack tip by help of the analytical solution constructed by using tools of complex function theory and couple it continuously with the finite element solution in the region far from the singularity. In this way, crack propagation could be modelled without using remeshing. Possible directions of crack growth can be calculated through the minimization of the total energy composed of the potential energy and the dissipated energy based on the energy release rate. Within this setting, an analytical solution of a mixed boundary value problem based on complex analysis and conformal mapping techniques is presented in a circular region containing an arbitrary crack path. More precisely, the linear elastic problem is transformed into a Riemann–Hilbert problem in the unit disk for holomorphic functions. Utilising advantages of the analytical solution in the region near the crack tip, the total energy could be evaluated within short computation times for various crack kink angles and lengths leading to a potentially efficient way of computing the minimization procedure. To this end, the paper presents a general strategy of the new coupled approach for crack propagation modelling. Additionally, we also discuss obstacles in the way of practical realisation of this strategy.