Le présent article se propose de donner des repères et offrir des recommandations quant à l'évaluation d'un poste de préjudice en matière de dommage corporel, le déficit fonctionnel temporaire, du point de vue de la jurimétrie, c'est-à-dire de l'emploi de méthodes mathématiques, notamment statistiques, d'étude des phénomènes juridiques. En particul...
Novel magnetic gas sensors are characterized by extremely high efficiency and low energy consumption, therefore, a search for a two-dimensional material suitable for room temperature magnetic gas sensors is a critical task for modern materials scientists. Here, we computationally discovered a novel ultrathin two-dimensional antiferromagnet V3S4, wh...
Published in Modelling and Simulation in Materials Science and Engineering
Materials modelling at the atomistic scale provides a useful way of investigating the widely debated fundamental mechanisms of hydrogen embrittlement in materials like aluminium alloys. Density functional theory based tensile tests of grain boundaries (GBs) can be used to understand the hydrogen enhanced decohesion mechanism (HEDE). The cohesive zo...
Published in Physica Scripta
Heusler compounds are a tuneable class of material with a cubic crystal structure that can serve as a platform to study the topological phase of a material. These materials have numerous technological and scientific applications. So, in the present work, the mechanical, thermodynamical, and thermoelectric properties of LaAuPb in the topological pha...
Published in Designed Monomers and Polymers
Structural features such as the shape, the lattice constant, the bond length, the total energy per cell, and the energy bandgap (Eg) of C13H8OS-X are studied by the calculating Partial Density Of States (PDOS), and DOS package of the Material Studio (MS) software. Calculations show that the bond length and the bond angle between atoms insignificant...
Published in ACS nano
We showed recently that the catalytic efficiency of ammonia synthesis on Fe-based nanoparticles (NP) for Haber-Bosch (HB) reduction of N2 to ammonia depends very dramatically on the crystal surface exposed and on the doping. In turn, the stability of each surface depends on the stable intermediates present during the catalysis. Thus, under reaction...
This PhD thesis reports computational investigations of the binding of dihydrogen to a selection of transition metal hydrides to determine and quantify the interaction between the dihydrogen and substrate. The work has been performed using Density Functional Theory. The impetus for these studies came from materials developed by the Antonelli group ...
Renewable energy sources are generally abundant but intermittent, with peak production and peak demand occurring at different times. Therefore, storage and controlled distribution of energy is an important component of the shift away from on-demand fuels like petroleum and natural gas. Secondary electrochemical batteries are one convenient method f...
The growth of zirconium alloys under irradiation is a phenomenon experimentally identified and associated with the development beyond a threshold dose of dislocation loops with vacancy character having a Burgers vector with a component parallel to the c axis. In this work, by combining atomic simulations (DFT and empirical potential) and continuous...
