Adaptive Multiskalen-Methoden zur Modellierung von Materialversagen

One major research focus in the Material Science and Engineering Community in the past decade has been to obtain a more fundamental understanding on the phenomenon 'material failure'. Such an understanding is critical for engineers and scientists developing new materials with higher strength and toughness, developing robust designs against failure, or for those concerned with an accurate estimate of a component's design life. Defects like cracks and dislocations evolve at nano scales and influence the macroscopic properties such as strength, toughness and ductility of a material. In engineering applications, the global response of the system is often governed by the behaviour at the smaller length scales. Hence, the sub-scale behaviour must be computed accurately for good predictions of the full scale behaviour. Molecular Dynamics (MD) simulations promise to reveal the fundamental mechanics of material failure by modeling the atom to atom interactions. Since the atomistic dimensions are of the order of Angstroms ( A), approximately 85 billion atoms are required to model a 1 micro- m^3 volume of Copper. Therefore, pure atomistic models are prohibitively expensive with everyday engineering computations involving macroscopic cracks and shear bands, which are much larger than the atomistic length and time scales. To reduce the computational effort, multiscale methods are required, which are able to couple a continuum description of the structure with an atomistic description. In such paradigms, cracks and dislocations are explicitly modeled at the atomistic scale, whilst a self-consistent continuum model elsewhere. Many multiscale methods for fracture are developed for "fictitious" materials based on "simple" potentials such as the Lennard-Jones potential. Moreover, multiscale methods for evolving cracks are rare. Efficient methods to coarse grain the fine scale defects are missing. However, the existing multiscale methods for fracture do not adaptively adjust the fine scale domain as the crack propagates. Most methods, therefore only "enlarge" the fine scale domain and therefore drastically increase computational cost. Adaptive adjustment requires the fine scale domain to be refined and coarsened. One of the major difficulties in multiscale methods for fracture is to up-scale fracture related material information from the fine scale to the coarse scale, in particular for complex crack problems. Most of the existing approaches therefore were applied to examples with comparatively few macroscopic cracks. Key contributions The bridging scale method is enhanced using the phantom node method so that cracks can be modeled at the coarse scale. To ensure self-consistency in the bulk, a virtual atom cluster is devised providing the response of the intact material at the coarse scale. A molecular statics model is employed in the fine scale where crack propagation is modeled by naturally breaking the bonds. The fine scale and coarse scale models are coupled by enforcing the displacement boundary conditions on the ghost atoms. An energy criterion is used to detect the crack tip location. Adaptive refinement and coarsening schemes are developed and implemented during the crack propagation. The results were observed to be in excellent agreement with the pure atomistic simulations. The developed multiscale method is one of the first adaptive multiscale method for fracture. A robust and simple three dimensional coarse graining technique to convert a given atomistic region into an equivalent coarse region, in the context of multiscale fracture has been developed. The developed method is the first of its kind. The developed coarse graining technique can be applied to identify and upscale the defects like: cracks, dislocations and shear bands. The current method has been applied to estimate the equivalent coarse scale models of several complex fracture patterns arrived from the pure atomistic simulations. The upscaled fracture pattern agree well with the actual fracture pattern. The error in the potential energy of the pure atomistic and the coarse grained model was observed to be acceptable. A first novel meshless adaptive multiscale method for fracture has been developed. The phantom node method is replaced by a meshless differential reproducing kernel particle method. The differential reproducing kernel particle method is comparatively more expensive but allows for a more "natural" coupling between the two scales due to the meshless interpolation functions. The higher order continuity is also beneficial. The centro symmetry parameter is used to detect the crack tip location. The developed multiscale method is employed to study the complex crack propagation. Results based on the meshless adaptive multiscale method were observed to be in excellent agreement with the pure atomistic simulations. The developed multiscale methods are applied to study the fracture in practical materials like Graphene and Graphene on Silicon surface. The bond stretching and the bond reorientation were observed to be the net mechanisms of the crack growth in Graphene. The influence of time step on the crack propagation was studied using two different time steps. Pure atomistic simulations of fracture in Graphene on Silicon surface are presented. Details of the three dimensional multiscale method to study the fracture in Graphene on Silicon surface are discussed

Concurrently coupled solid shell-based adaptive multiscale method for fracture

Artículo Open Access en el sitio web del editor. Pago por publicar en abierto.A solid shell-based adaptive atomistic–continuum numerical method is herein proposed to simulate complex crack growth patterns in thin-walled structures. A hybrid solid shell formulation relying on the combined use of the enhanced assumed strain (EAS) and the assumed natural strain (ANS) methods has been considered to efficiently model the material in thin structures at the continuum level. The phantom node method (PNM) is employed to model the discontinuities in the bulk. The discontinuous solid shell element is then concurrently coupled with a molecular statics model placed around the crack tip. The coupling between the coarse scale and the fine scale is realized through the use of ghost atoms, whose positions are interpolated from the coarse scale solution and enforced as boundary conditions to the fine scale model. In the proposed numerical scheme, the fine scale region is adaptively enlarged as the crack propagates and the region behind the crack tip is adaptively coarsened in order to reduce the computation costs. An energy criterion is used to detect the crack tip location. All the atomistic simulations are carried out using the LAMMPS software. A computational framework has been developed in MATLAB to trigger LAMMPS through system command. This allows a two way interaction between the coarse and fine scales in MATLAB platform, where the boundary conditions to the fine region are extracted from the coarse scale, and the crack tip location from the atomistic model is transferred back to the continuum scale. The developed framework has been applied to study crack growth in the energy minimization problems. Inspired by the influence of fracture on current–voltage characteristics of thin Silicon photovoltaic cells, the cubic diamond lattice structure of Silicon is used to model the material in the fine scale region, whilst the Tersoff potential function is employed to model the atom–atom interactions. The versatility and robustness of the proposed methodology is demonstrated by means of several fracture applications.Unión Europea ERC 306622Ministerio de Economía y Competitividad DPI2012-37187, MAT2015-71036-P y MAT2015-71309-PJunta de Andalucía P11-TEP-7093 y P12-TEP -105

Crack patterns in heterogenous rocks using a combined phase field-cohesive interface modeling approach: A numerical study

Rock fracture in geo-materials is a complex phenomenon due to its intrinsic characteristics and the potential external loading conditions. As a result, these materials can experience intricate fracture patterns endowing various cracking phenomena such as: Branching, coalescence, shielding, and amplification, among many others. In this article, we present a numerical investigation concerning the applicability of an original bulk-interface fracture simulation technique to trigger such phenomena within the context of the phase field approach for fracture. In particular, the prediction of failure patterns in heterogenous rock masses with brittle response is accomplished through the current methodology by combining the phase field approach for intact rock failure and the cohesive interface-like modeling approach for its application in joint fracture. Predictions from the present technique are first validated against Brazilian test results, which were developed using alternative phase field methods, and with respect to specimens subjected to different loading case and whose corresponding definitions are characterized by the presence of single and multiple flaws. Subsequently, the numerical study is extended to the analysis of heterogeneous rock masses including joints that separate different potential lithologies, leading to tortuous crack paths, which are observed in many practical situations.Ministerio de Economía y Competitividad MAT2015-71036-

Directionality of sound radiation from rectangular panels

Directionality of sound radiation from rectangular panel

Crack Patterns in Heterogenous Rocks Using a Combined Phase Field-Cohesive Interface Modeling Approach: A Numerical Study

Rock fracture in geo-materials is a complex phenomenon due to its intrinsic characteristics and the potential external loading conditions. As a result, these materials can experience intricate fracture patterns endowing various cracking phenomena such as: branching, coalescence, shielding, and amplification, among many others. In this article, we present a numerical investigation concerning the applicability of an original bulk-interface fracture simulation technique to trigger such phenomena within the context of the phase field approach for fracture. In particular, the prediction of failure patterns in heterogenous rock masses with brittle response is accomplished through the current methodology by combining the phase field approach for intact rock failure and the cohesive interface-like modeling approach for its application in joint fracture. Predictions from the present technique are first validated against Brazilian test results, which were developed using alternative phase field methods, and with respect to specimens subjected to different loading case and whose corresponding definitions are characterized by the presence of single and multiple flaws. Subsequently, the numerical study is extended to the analysis of heterogeneous rock masses including joints that separate different potential lithologies, leading to tortuous crack paths, which are observed in many practical situations

An adaptive multiscale method for quasi-static crack growth

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

Efficient Coarse Graining in Multiscale Modeling of Fracture

Efficient Coarse Graining in Multiscale Modeling of Fractur

A Meshless Adaptive Multiscale Method for Fracture

A Meshless Adaptive Multiscale Method for Fractur