Molecular-Level Study of the Effect of Prior Axial Compression/Torsion on the Axial-Tensile Strength of PPTA Fibers

A comprehensive all-atom molecular-level computational investigation is carried out in order to identify and quantify: (i) the effect of prior longitudinal-compressive or axial-torsional loading on the longitudinal-tensile behavior of p-phenylene terephthalamide (PPTA) fibrils/fibers; and (ii) the role various microstructural/topological defects play in affecting this behavior. Experimental and computational results available in the relevant open literature were utilized to construct various defects within the molecular-level model and to assign the concentration to these defects consistent with the values generally encountered under “prototypical” PPTA-polymer synthesis and fiber fabrication conditions. When quantifying the effect of the prior longitudinal-compressive/axial-torsional loading on the longitudinal-tensile behavior of PPTA fibrils, the stochastic nature of the size/potency of these defects was taken into account. The results obtained revealed that: (a) due to the stochastic nature of the defect type, concentration/number density and size/potency, the PPTA fibril/fiber longitudinal-tensile strength is a statistical quantity possessing a characteristic probability density function; (b) application of the prior axial compression or axial torsion to the PPTA imperfect single-crystalline fibrils degrades their longitudinal-tensile strength and only slightly modifies the associated probability density function; and (c) introduction of the fibril/fiber interfaces into the computational analyses showed that prior axial torsion can induce major changes in the material microstructure, causing significant reductions in the PPTA-fiber longitudinal-tensile strength and appreciable changes in the associated probability density function.     

Coarse-grained Molecular-level Analysis of Polyurea Properties and Shock-mitigation Potential

Several experimental investigations reported in the open literature clearly established that polyurea (PU), an elastic copolymer, has an unusually high ability to attenuate and disperse shock waves. This behavior of PU is normally attributed to its unique nanometer-scale two-phase microstructure consisting of (high glass-transition temperature, T _g) hydrogen-bonded discrete, hard domains dispersed within a (low T _g) contiguous soft matrix. However, details regarding the mechanism(s) responsible for the superior shock-wave mitigation capacity of PU are still elusive. In the present study, molecular-level computational methods and tools are used to help us identify and characterize these mechanism(s). Because the shock-wave front structure and propagation involve coordinated motion of a large number of atoms and nano-second to micro-second characteristic times, these phenomena cannot be readily analyzed using all-atom molecular-level modeling and simulation techniques. To overcome this problem, all-atom PU microstructure is coarse-grained by introducing larger particles (beads), which account for the collective degrees of freedom of the constituent atoms, the associated force-field functions determined and parameterized using all-atom computational results, and the resulting coarse-grained model analyzed using conventional molecular-level computational methods and tools. The results thus obtained revealed that a combination of different deformation mechanisms (primarily shock-induced ordering and crystallization of hard domains and coordinated shuffle-like lateral motion of the soft-matrix segments) is most likely responsible for the superior ability of PU to attenuate/disperse shock waves.     

A comparative investigation of the use of laminate-level meso-scale and fracture-mechanics-enriched meso-scale composite-material models in ballistic-resistance analyses

A critical assessment is provided of the typical laminate-level, classical meso-scale, and fracture-mechanics-enriched meso-scale material models for continuous-fiber reinforced polymer–matrix composites. Suitability of these material models for the use in structural-mechanics and ballistic-resistance computational analyses of the composite laminates is investigated by carrying out a series of computational studies in which a composite laminate is either subjected to in-plane tension/compression or bending or used as a target plate and impacted by a solid right circular cylindrical projectile. The results obtained suggest that the fracture-mechanics enriched meso-scale composite-laminate material model, in which the fracture-mechanics character of micro-cracking is included within a damage-mechanics formulation, is currently the best compromise between computational efficiency and physical-reality/fidelity.     

Material Constitutive Models for Creep and Rupture of SiC/SiC Ceramic-Matrix Composites (CMCs) Under Multiaxial Loading

Material constitutive models for creep deformation and creep rupture of the SiC/SiC ceramic-matrix composites (CMCs) under general three-dimensional stress states have been developed and parameterized using one set of available experimental data for the effect of stress magnitude and temperature on the time-dependent creep deformation and rupture. To validate the models developed, another set of available experimental data was utilized for each model. The models were subsequently implemented in a user-material subroutine and coupled with a commercial finite element package in order to enable computational analysis of the performance and durability of CMC components used in high-temperature high-stress applications, such as those encountered in gas-turbine engines. In the last portion of the work, the problem of creep-controlled contact of a gas-turbine engine blade with the shroud is investigated computationally. It is assumed that the blade is made of the SiC/SiC CMC, and that the creep behavior of this material can be accounted for using the material constitutive models developed in the present work. The results clearly show that the blade-tip/shroud clearance decreases and ultimately becomes zero (the condition which must be avoided) as a function of time. In addition, the analysis revealed that if the blade is trimmed at its tip to enable additional creep deformation before blade-tip/shroud contact, creep-rupture conditions can develop in the region of the blade adjacent to its attachment to the high-rotational-speed hub.     

Collaborative planning and situation awareness in Army command and control

We conducted a theoretical investigation of a complex command and control (C2) operation--the manoeuvres planning processes in Army land-battle situations, to improve understanding of how technology can best be designed to support planning and course of action development. We drew upon results from cognitive task analyses and interviews with subject matter experts and insights gleaned from observations of Army training exercises and experiments to make inferences on the C2 activities carried out in preparation for tactical manoeuvres. In this paper, we summarize several critical human factors issues associated with planning in a rapidly evolving environment, as identified in our investigation, and describe system design concepts aimed at addressing these challenges to distributed collaborative planning of C2 activities. We conclude with implications for the application of these findings to other C2 domains.     

External Linkages, R&D and Innovation Performance in US Business Services

This paper examines the innovation performance of 206 US business services firms. Results suggest that external linkages, particularly with customers, suppliers and strategic alliances, significantly enhance innovation performance in terms of the introduction of new services. A highly qualified workforce increases the probability of service and organizational innovation, and increases the extent of a firm's innovation, but unqualified employees also play an important role. Contrasting with some earlier research on services, the presence of formal and informal R&D significantly increases the extent of new-to-market and new-to-firm innovation.     

Reaction and nucleation mechanisms of copper electrodeposition from ammoniacal solutions on vitreous carbon

The reaction and nucleation mechanisms of the electrodeposition of copper from ammoniacal solutions were investigated by cyclic voltammetric (cv) and chronoamperometric (ca) techniques, respectively. Each experiment with both electrochemical techniques was followed by morphological studies by atomic force microscopy (AFM). With respect to pH, the studies were performed on ammoniacal solutions at pH 4, pH 6, and pH 8, each representing a characteristic predominance region in E-pH diagrams. The experimental parameters were copper concentration, scanning rate, deposition potential, and electrode conditioning. It was found that at pH 4 copper electrodeposition occurs via reduction of cupric species to cuprous, which in turn can be either reduced, or disproportionated to metallic copper. At pH 6, deposition occurs from free and complexed cupric species, while at pH 8, only cupric amine complexes are involved. Copper nucleates according to instantaneous mechanisms at pH 4, and progressive nucleation mechanisms at pH 6 and pH 8. The diffusion coefficients of the copper species involved were also determined and are reported in this study.     

A comparative discrete-dislocation/crystal-plasticity analysis of bending of a single-crystalline microbeam

Bending of a micron-size single-crystalline beam is analyzed using both discrete-dislocation plasticity and crystal-plasticity formulations. Within the discrete-dislocation plasticity formulation, dislocations are treated as infinitely long straight-line defects residing within a linear elastic continuum. Evolution of the dislocation structure during bending is simulated by allowing the dislocations to glide in response to long-range interactions between different dislocations, and between dislocations and the applied stresses, and by incorporating various short-range reactions which can result in dislocation nucleation, annihilation or pinning. At each stage of bending, the stress and deformation fields are obtained by superposing the dislocation fields and the complementary fields obtained as a solution of the corresponding linear-elastic boundary value problem. The results obtained show that there is a continuing accumulation of geometrically necessary dislocations during bending which is expected due to the gradient in the strain throughout the beam height. In addition, it is found that localization of plastic flow into slip bands is a salient feature of materials deformation at the micron-length scale. Within the crystal-plasticity analysis, of beam bending, a small displacement gradient formulation is used and the material parameters selected in such a way that plastic flow localizes into deformation bands at low strains. It is found that, while the global response of the beam predicted by the two approaches can be quite comparable, fine details of the dislocation-based stress and deformation fields cannot be reproduced by the continuum crystal-plasticity model.