Dr.-Ing. Sebastian Pfaller

Fracture is an inherently multiscale process in which processes at all length- and timescales can contribute to the dissipation of energy and thus determine the fracture toughness. While the individual processes can be studied by specifically adapted simulation methods, the interplay between these processes can only be studied by using concurrent multiscale modelling methods. While such methods already exist for inorganic materials as metals or ceramics, no similar methods have been established for polymers yet.

The ultimate goal of this postdoc project is to develop a concurrent multiscale modelling approach to study the interplay and coupling of process on different length scales (e.g. breaking of covalent bonds, chain relaxation processes, fibril formation and crazing at heterogeneities,…) during the fracture of an exemplary thermoset and its dependence on the (local) degree of cross-linking. In doing so, this project integrates results as well as the expertise developed in the other subprojects and complements their information-passing approach.

Nanocomposites have great potential for various applications since their properties may be tailored to particular needs. One of the most challenging fields of research is the investigation of mechanisms in nanocomposites which improve for instance the fracture toughness even at very low filler contents. Several failure processes may occur like crack pinning, bi-furcation, deflections, and separations. Since the nanofiller size is comparable to the typical dimensions of the monomers of the polymer chains, processes at the level of atoms and molecules have to be considered to model the material behaviour properly. In contrast, a pure particle-based description becomes computationally prohibitive for system sizes relevant in engineering. To overcome this, only e.g. the crack tip shall be resolved to the level of atoms or superatoms in a coarse-graining (CG) approach.

Thus, this project aims to extend the recently developed multiscale Capriccio method to adaptive particle-based regions moving within the continuum. With such a tool at hand, only the vicinity of a crack tip propagating through the material has to be described at CG resolution, whereas the remaining parts may be treated continuously with significantly less computational effort.

The RTG aims to improve understanding of fracture in brittle heterogeneous materials by developing simulation methods able to capture the multiscale nature of failure. With i) its rooting in different scientific disciplines, ii) its focus on the influence of heterogeneities on fracture at different length and time scales as well as iii) its integration of highly specialised approaches into a “holistic” concept, the RTG addresses a truly challenging cross-sectional topic in mechanics of materials. Although various simulation approaches describing fracture exist for particular types of materials and specific time and length scales, an integrated and overarching approach that is able to capture fracture processes in different – and in particular heterogeneous – materials at various length and time resolutions is still lacking. Thus, we propose an RTG consisting of interdisciplinary experts from mechanics, materials science, mathematics, chemistry, and physics that will develop the necessary methodology to investigate the mechanisms underlying brittle fracture and how they are influenced by heterogeneities in various materials. The insights obtained together with the methodological framework will allow tailoring and optimising materials against fracture. The RTG will cover a representative spectrum of brittle materials and their composites, together with granular and porous materials. We will study these at length and time scales relevant to science and engineering, ranging from sub-atomic via atomic and molecular over mesoscale to macroscopic dimensions. Our modelling approaches and simulation tools are based on concepts from quantum mechanics, molecular mechanics, mesoscopic approaches, and continuum mechanics. These will be integrated into an overall framework which will represent an important step towards a virtual laboratory eventually complementing and minimising extensive and expensive experimental testing of materials and components. Within the RTG, young researchers under the supervision of experienced PAs will perform cutting-edge research on challenging scientific aspects of fracture. The RTG will foster synergies in research and advanced education and is intended to become a key element in FAU‘s interdisciplinary research areas “New Materials and Processes” and “Modelling–Simulation–Optimisation”.

In engineering applications, plastics play an important role and offer new possibilities to achieve and to adjust a specific material behaviour. They consist of long-chained polymers and possess, together with additives, an enormous potential for tailored properties.

Recently, techniques have been established to produce and to disperse filler particles with typical dimensions in the range of nanometers. Even for low volume contents of filler particles, these socalled nanofillers may have significant impact on the properties of plastics. This can be most likely traced back to their very large volume-to-surface ratio. In this context, the polymer-particle interphase is of vital importance: as revealed by experiments, certain nanofillers may e.g. increase the fatigue lifetime of plastics by a factor of 15.

The effective design of such nanocomposites quite frequently requires elaborated mechanical testing, which might - if available - be substituted or supplemented by simulations. For this purpose, however, continuum mechanics together with the Finite Element Method (FE) as the usual tool for engineering applications is not well-suited since it is not able to capture processes at the molecular level. Therefore, particle-based techniques such as molecular dynamics (MD) have to be employed. However, these typically allow only for extremely small system sizes and simulation times. Thus, a multiscale technique that couples both approaches is required to enable the simulation of so-called representative volume elements (RVE) under consideration of atomistic effects.

The goal of this 4-year project is the development of a methodology which yields a continuum-based description of the material behaviour of the polymer-particle interphase of nanocomposites, whereby the required constitutive laws are derived from particle-based simulations. Due to their very small dimensions of some nanometers, the interphases cannot be accessed directly by experiments and particle-based simulations must substitute mechanical testing. The recently developed Capriccio method, designed as a simulation tool to couple MD and FE descriptions for amorphous systems, will be employed and refined accordingly in the course of the project.

In the first step, the mechanical properties of the polymer-particle interphase shall be determined by means of inverse parameter identification for small systems with one and two nanoparticles. In the second step, these properties shall be transferred to large RVEs. With this methodology at hand, various properties as e.g. the particles’ size and shape as well as grafting densities shall be mapped from pure particle-based considerations to continuum-based descriptions. Further consideration will then offer prospects to transfer the material description to applications relevant in engineering and eventually suited for the simulation of parts.

Classical continuum approaches do not explicitly consider the specific atomistic or molecular structure of materials. Thus, they are not well suited to describe properly highly multiscale phenomena as for instance crack propagation or interphase effects in polymer materials. To integrate the atomistic level of resolution, the “Capriccio” method has been developed as a novel multiscale technique and is employed to study e.g. the impact of nano-scaled filler particles on the mechanical properties of polymer-nanocomposites. Further research activities focus on adaptive particle-based regions moving within the continuum, which is essential for multiscale simulation of crack propagation.