Search results for "crystalline materials"
showing 10 items of 42 documents
Planar Benzo[1,2-b:4,5-b′]dithiophene Derivatives Decorated with Nitronyl and Imino Nitroxides
2018
Four weakly antiferromagnetic interacting biradicals of benzo[1,2- b:4,5- b']dithiophene (BDT) and BDT extended with two thiophenes (BDTTh2) linked with nitronyl and imino nitroxides (NN and IN) as BDT-NN, BDT-IN, BDTTh2-NN, and BDTTh2-IN were designed, synthesized, and characterized. Short intermolecular π-π distances were found (3.42 A) for BDT-NN, whereas larger ones were found for BDT-IN (3.54 A) and BDTTh2-NN (3.67 A), respectively. Intramolecular magnetic interaction ( Jintra,exp/ kB) of BDT-NN (-26 K) is much larger than for BDT-IN (-5.3 K), while it is reduced for the dithiophene-extended molecule BDTTh2-NN (-2.3 K). Intermolecular interactions ( zJinter,exp/ kB) of BDT-NN (-6.5 K) …
A Grain Boundary Formulation for the Analysis of Three-Dimensional Polycrystalline Microstructures
2013
A 3D grain boundary formulation is presented for the analysis of polycrystalline microstructures. The formulation is expressed in terms of intergranular displacements and tractions, that play an important role in polycrystalline micromechanics, micro-damage and micro-cracking. The artificial morphology is generated by Hardcore Voronoi tessellation, which embodies the main statistical features of polycrystalline microstructures. Each crystal is modeled as an anisotropic elastic region and the integrity of the aggregate is restored by enforcing interface continuity and equilibrium between contiguous grains. The developed technique has been applied to the numerical homogenization of cubic poly…
A Novel Numerical Formulation for Crystal Plasticity
2016
Crystal plasticity plays a crucial role in the mechanics of polycrystalline materials and it is commonly modeled within the framework of the crystal plasticity finite element method (CPFEM). In this work, an alternative formulation for small strains crystal plasticity is presented. The method is based on a boundary integral formulation for polycrystalline problems and plasticity is addressed using an initial strains approach. Voronoi-type micro-morphologies are considered in the polycrystalline case. A general grain-boundary incremental/iterative algorithm, embedding the flow and hardening rules for crystal plasticity, is developed. The key feature of the method is the expression of the mic…
The role of crystalline, mobile amorphous and rigid amorphous fractions in the performance of recycled poly (ethylene terephthalate) (PET)
2012
[EN] The action of thermo-mechanical degradation induced by mechanical recycling of poly(ethylene terephthalate) was simulated by successive injection moulding cycles. Degradation reactions provoked chain scissions and a reduction in molar mass mainly driven by the reduction of diethyleneglycol to ethylene glycol units in the flexible domain of the PET backbone, and the formation of -OH terminated species with shorter chain length. The consequent microstructural changes were quantified taking into account a three-fraction model involving crystalline, mobile amorphous (MAF) and rigid amorphous fractions (RAF). A remarkable increase of RAF, to a detriment of MAF was observed, while the percen…
Micro damage and cracking in fibre reinforced composites by a novel hybrid numerical technique
2020
Article number 0033974 AIP Incluida en Conference Proceedings 2309 The prediction of failure mechanisms in fibre-reinforced composite materials is of great importance for the design of composite engineering applications. With the aim of providing a tool able to predict and explain the initiation and propagation of damage in unidirectional fiber reinforced composites, in this contribution we develop a micromechanical numerical model based on a novel hybrid approach coupling the virtual element method (VEM) and the boundary element method (BEM). The BEM is a popular numerical technique, efficient and accurate, which has been successfully applied to interfacial fracture mechanics problems of f…
A Model for high-cycle fatigue in polycrystals
2018
A grain-scale formulation for high-cycle fatigue inter-granular degradation in polycrystalline aggregates is presented. The aggregate is represented through Voronoi tessellations and the mechanics of individual bulk grains is modelled using a boundary integral formulation. The inter-granular interfaces degrade under the action of cyclic tractions and they are represented using cohesive laws embodying a local irreversible damage parameter that evolves according to high- cycle continuum damage laws. The consistence between cyclic and static damage, which plays an important role in the redistribution of inter-granular tractions upon cyclic degradation, is assessed at each fatigue solution jump…
A crystalline and free-standing silver thiocarboxylate thin-film showing high green to yellow luminescence
2016
The simple direct synthesis of Cu(ii) and Ag(i) salts and thiobenzoic acid under ambient conditions allows the preparation of two bidimensional coordination polymers [M(TB)] (TB = thiobenzoate; M = Cu (1) or Ag (2)). Their electrical and luminescent properties show that these are multifunctional materials. Interestingly 1 and 2 undergo a reversible solubilization process. This unusual feature and their simple preparation allow us to prepare a crystalline and free-standing thin-film of 2, using an interfacial procedure, which shows a remarkable thermochromic luminescence.
Elucidating the Effect of Bimodal Grain Size Distribution on Plasticity and Fracture Behavior of Polycrystalline Materials
2020
The refinement of grains in a polycrystalline material leads to an increase in strength but as a counterpart to a decrease in elongation to fracture. Different routes are proposed in the literature to try to overpass this strength-ductility dilemma, based on the combination of grains with highly contrasted sizes. In the simplest concept, coarse grains are used to provide relaxation locations for the highly stressed fine grains. In this work, a model bimodal polycrystalline system with a single coarse grain embedded in a matrix of fine grains is considered. Numerical full-field micro-mechanical analyses are performed to characterize the impact of this coarse grain on the stress-strain const…
A three-dimensional cohesive-frictional grain-boundary micromechanical model for intergranular degradation and failure in polycrystalline materials
2013
Abstract In this study, a novel three-dimensional micro-mechanical crystal-level model for the analysis of intergranular degradation and failure in polycrystalline materials is presented. The polycrystalline microstructures are generated as Voronoi tessellations, that are able to retain the main statistical features of polycrystalline aggregates. The formulation is based on a grain-boundary integral representation of the elastic problem for the aggregate crystals, that are modeled as three-dimensional anisotropic elastic domains with random orientation in the three-dimensional space. The boundary integral representation involves only intergranular variables, namely interface displacement di…
Porous materials applied to biomarker sensing in exhaled breath for monitoring and detecting non-invasive pathologies
2020
International audience; Overview of the use of porous materials for gas sensing to analyze the exhaled breath of patients for disease identification.The quantification of specific gases among thousand of VOCs (Volatile Organic Compounds) present in the human breath at the ppm/ppb level can be used to evidence the presence of diseases in the human body. The detection of these biomarkers in human exhaled breath through a noninvasive approach is an important field of research which is still attracting important attention to this day. A portable device working at room temperature and usable directly on exhaled breath samples is still a challenge requiring a sensing material with high performanc…