Search results for "Crystalline materials"
showing 10 items of 42 documents
A three-dimensional boundary element model for the analysis of polycrystalline materials at the microscale
2012
A three-dimensional multi-domain anisotropic boundary element formulation is presented for the analysis of polycrystalline microstructures. The formulation is naturally 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 ap…
Modelling Polycrystalline Materials: An Overview of Three-Dimensional Grain-Scale Mechanical Models
2014
International audience; A survey of recent contributions on three-dimensional grain-scale mechanical modelling of polycrystalline materials is given in this work. The analysis of material micro-structures requires the generation of reliable micro-morphologies and affordable computational meshes as well as the description of the mechanical behavior of the elementary constituents and their interactions. The polycrystalline microstructure is characterized by the topology, morphology and crystallographic orientations of the individual grains and by the grain interfaces and microstructural defects, within the bulk grains and at the inter-granular interfaces. Their analysis has been until recentl…
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 cohesive boundary element approach to material degradation in three-dimensional polycrystalline aggregates
2013
A new three-dimensional grain-level formulation for intergranular degradation and failure in polycrystalline materials is presented. The polycrystalline microstructure is represented as a Voronoi tessellation and the boundary element method is used to express the elastic problem for each crystal of the aggregate. The continuity of the aggregate is enforced through suitable conditions at the intergranular interfaces. The grain-boundary model takes into account the onset and evolution of damage by means of an irreversible linear cohesive law, able to address mixed-mode failure conditions. Upon interface failure, a non-linear frictional contact analysis is introduced for addressing the contact…
Two Novel Polyoxometalate-Encapsulated Metal–Organic Nanotube Frameworks as Stable and Highly Efficient Electrocatalysts for Hydrogen Evolution React…
2018
Two novel polyoxometalate (POM)-encapsulated metal–organic nanotube (MONT) framework crystalline materials with unprecedented copper-mixed ligands, HUST-200 and HUST-201, have been successfully synthesized by an effective synthesis strategy. The encapsulation not only provides a shield to increase the chemical stability, but also does not affect its catalytic activity, and, therefore, the crystalline materials are very active for HER (H+ can diffuse easily through the pores of the MONTs). Remarkably, HUST-200 displays a low overpotential of 131 mV (catalytic current density is equal to 10 mA·cm–2). This work thus offers a new way for devising HER electrocatalysts with low cost using POM-enc…
Intergranular damage and fracture in polycrystalline materials. A novel 3D microstructural grain-boundary formulation
2013
The design of advanced materials requires a deep understanding of degradation and failure pro- cesses. It is widely recognized that the macroscopic material properties depend on the features of the microstructure. The knowledge of this link, which is the main subject of Micromechanics [1], is of relevant technological interest, as it may enable the design of materials with specific requirements by means of suitable manipulations of the microstructure. Polycrystalline materials are used in many technological applications. Their microstructure is characterized by the grains morphology, size distribution, anisotropy, crystallographic orientation, stiffness and toughness mismatch and by the phy…
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…
A computational framework for microstructural modelling of polycrystalline materials with damage and failure
2017
In the present thesis, a computational framework for the analysis of the deformation and damage phenomena occurring at the scale of the constituent grains of polycrystalline materials is presented. The research falls within the area of Computational Micro-mechanics that has been attracting remarkable technological interest due to the capability of explaining the link between the micro-structural details of heterogenous materials and their macroscopic response, and the possibility of fine-tuning the macroscopic properties of engineered components through the manipulation of their micro-structure. However, despite the significant developments in the field of materials characterisation and the…
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) …
Persistence of oxidation state III of gold in thione coordination
2017
Ligands N,N'-tetramethylthiourea and 2-mercapto-1-methyl-imidazole form stable Au(III) complexes [AuCl3(N,N'-tetramethylthiourea)] (1) and [AuCl3(2-mercapto-1-methyl-imidazole)] (2) instead of reducing the Au(III) metal center into Au(I), which would be typical for the attachment of sulfur donors. Compounds 1 and 2 were characterized by spectroscopic methods and by X-ray crystallography. The spectroscopic details were explained by simulation of the UV-Vis spectra via the TD-DFT method. Additionally, computational DFT studies were performed in order to find the reason for the unusual oxidation state in the crystalline materials. The preference for Au(III) can be explained via various weak in…