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The macroscopic behaviors of materials are determined by interactions that occur at multiple lengths and time scales. Depending on the application, describing, predicting, and understanding these behaviors may require models that rely on insights from atomic and electronic scales. In such cases, classical simplified approximations at those scales are insufficient, and quantum-based modeling is required. In this paper, we study how quantum effects can modify the mechanical properties of systems relevant to materials engineering. We base our study on a high-fidelity modeling framework that combines two computationally efficient models rooted in quantum first principles: Density Functional Tight Binding (DFTB) and many-body dispersion (MBD). The MBD model is applied to accurately describe non-covalent van der Waals interactions. Through various benchmark applications, we demonstrate the capabilities of this framework and the limitations of simplified modeling. We provide an open-source repository containing all codes, datasets, and examples presented in this work. This repository serves as a practical toolkit that we hope will support the development of future research in effective large-scale and multiscale modeling with quantum-mechanical fidelity. [ABSTRACT FROM AUTHOR]

Abstract This paper presents a cohesive methodology for quantifying the fracture behavior of structural polymers. We accomplish this task by reviewing the complexities of polymer fracture mechanics and associated J- integral fracture toughness testing as well as by conducting appropriate nonlinear-elastic fracture mechanics measurements with comprehensive analysis. J -based crack-initiation and crack-growth fracture toughness testing is performed on ten clinically relevant formulations of ultra-high molecular weight polyethylene (UHMWPE). This polymer is chosen for its extensive literature base in terms of its mechanical properties and fracture toughness behavior, as well as its safety-critical importance and broad use in total joint replacements. One of the current limitations in the fracture toughness characterization of polymers is the use of "engineering" constitutive behavior to determine the crack-initiation toughness, as compared with the "true" constitutive properties. UHMWPE offers a plethora of true tensile stress-strain data that serves as a template and predicate base for fracture analysis. This paper aims to demonstrate why using true stress-strain behavior for polymer fracture mechanics is so important and why a justified comprehensive analysis method is needed in order to reliably measure the fracture toughness of polymeric materials. [ABSTRACT FROM AUTHOR]

Ultrahigh molecular weight polyethylene (UHMWPE) fibers have a complex hierarchical structure that at the micron-scale is composed of oriented chain crystals, lamellar crystals, and amorphous domains organized into macrofibrils. We developed a computational micromechanical modeling study of the effects of the morphological structure and constituent material properties on the deformation mechanisms, stiffness and strength of the UHMWPE macrofibrils. Specifically, we developed four representative volume elements, which differed in the arrangement and orientation of the lamellar crystals, to describe the various macrofibrillar microstructures observed in recent experiments. The stiffness and strength of the crystals were determined from molecular dynamic simulations of a pure PE crystal. A finite deformation crystal plasticity model was used to describe the crystals and an isotropic viscoplastic model was used for the amorphous phase. The results show that yielding in UHMWPE macrofibrils under axial tension is dominated by the slip in the oriented crystals, while yielding under transverse compression and shear is dominated by slips in both the oriented and lamellar crystals. The results also show that the axial modulus and strength are mainly determined by the volume fraction of the oriented crystals and are insensitive to the arrangements of the lamellar crystals when the modulus of the amorphous phase is significantly smaller than that of the crystals. In contrast, the arrangement and size of the lamellar crystals have a significant effect on the stiffness and strength under transverse compression and shear. These findings can provide a guide for new materials and processing design to improve the properties of UHMWPE fibers by controlling the macrofibrillar morphologies. [ABSTRACT FROM AUTHOR]