Modélisation de fissures elliptiques internes par hybridation de fonctions de poidsEmbedded elliptical cracks modeling with hybridization of weight functions

A method improving the evaluation of the stress intensity factor by hybridization of two weight functions is presented and applied to embedded elliptical cracks under various loadings. The hybridization consists in using one or the other function in the zone of the crack where it is the most efficient. The delimitation of the two zones is achieved after optimizing the axes ratio and the curvature radius of the crack. During this optimization we seek to reduce the effects of the singularities present in the weight functions as well as to take better into account the influence of the ellipse curvature. To cite this article: B. El Khalil Hachi et al., C. R. Mecanique 334 (2006).     

Coumarin-based D–π–A dyes for efficient DSSCs: DFT and TD-DFT study of the π-spacers influence on photovoltaic properties

Research on Chemical Intermediates - A series of D–π–A architectures dyes with Coumarin-based derivatives as difluorenylaminocoumarin (DF) and diphenylaminocoumarin (DP) have been...     

DFT and TD-DFT calculations on thieno[2,3-b]indole-based compounds for application in organic bulk heterojunction (BHJ) solar cells

Research on Chemical Intermediates - Eight novel organic compounds with donor–π–acceptor (D–π–A) structure were designed for use as donors in organic bulk...     

Benzocarbazole-based D–Di–π–A dyes for DSSCs: DFT/TD-DFT study of influence of auxiliary donors on the performance of free dye and dye–TiO2 interface

Research on Chemical Intermediates - A series of ten organic dyes Ai (i=1–10) of type D–Di–π–A (i=2–10) combining various auxiliary donors (Di) with the same...     

Fatigue growth prediction of elliptical cracks in welded joint structure: Hybrid and energy density approach

A hybrid weight function approach (HWFM) is presented for the fatigue life prediction of infinite body and welded joint structure containing elliptical cracks. A self-containing computer code has been developed for this purpose. Numerical computations were first conducted on cracked infinite body showing a physical fact, that the elliptical shape of the crack becomes circular during its evolution. The prediction of the fatigue crack growth shows that the present results are in perfect concordance with those reported in the literature. Then, numerical tests were carried out on two types of specimens of welded joint structure. The present results were compared to the experimental and predicted ones of other authors, demonstrating that the hybridization method is a powerful numerical technique, and that the SEDF approach (using the Sih’s law) is more valid for the critical cases of welded joints than the SIF approach (using the Paris law). A parametric study has been conducted on the stress ratio “R” showing that the fatigue life to failure decreases with the increase of “R”.     

New small organic molecules based on thieno[2,3-b]indole for efficient bulk heterojunction organic solar cells: a computational study

ABSTRACT

This study aims to evaluate the characteristics of novel organic D-π-A-π-D class small-molecules by using carefully the density functional theory, and time-dependent density functional theory calculations. Thedesigned sequence of (D-A) BHJ-1a to BHJ-4a in organic Bulk Heterojunction (BHJ) solar cells has been comprehensively analysed. Thiéno[2,3-b]indole (TI) has been used as donor, and Diketopyrrolopyrrole (DPP) as acceptor for all compounds. In order to improve the electronic, photovoltaic, and opticalproperties, we have substituted thiophene unit with furan, thieno[2,3-b]thiophene, thiazole and thiazolothiazole as π-bridge moieties. Thus, the result shows that the wise choice of the π-bridge units plays a significant role in improving E_gap, producing a high bathochromic shift, and increasing V_OC as well as a theoretical power conversion efficiency (PCE) over 7%. Interestingly, BHJ-4a with suitable π-bridge presents the optimal electronic properties with low band gap (1.870?eV) and high V_OC (1.534?eV). Furthermore, we have modelled a Bulk heterojunction organic photovoltaic cells based on donor-PCBM complex in order to achieve the optimum E_gap and V_OC. Consequently, the obtained results provide a new way to design BHJ small molecule donors with higher power conversion efficiency.     

Evaluation of stress intensity factors for bi-material interface cracks using displacement jump methods

The aim of the present work is to investigate the numerical modeling of interfacial cracks that may appear at the interface between two isotropic elastic materials. The extended finite element method is employed to analyze brittle and bi-material interfacial fatigue crack growth by computing the mixed mode stress intensity factors (SIF). Three different approaches are introduced to compute the SIFs. In the first one, mixed mode SIF is deduced from the computation of the contour integral as per the classical J-integral method, whereas a displacement method is used to evaluate the SIF by using either one or two displacement jumps located along the crack path in the second and third approaches. The displacement jump method is rather classical for mono-materials, but has to our knowledge not been used up to now for a bi-material. Hence, use of displacement jump for characterizing bi-material cracks constitutes the main contribution of the present study. Several benchmark tests including parametric studies are performed to show the effectiveness of these computational methodologies for SIF considering static and fatigue problems of bi-material structures. It is found that results based on the displacement jump methods are in a very good agreement with those of exact solutions, such as for the J-integral method, but with a larger domain of applicability and a better numerical efficiency (less time consuming and less spurious boundary effect).