Solid State Phenomena Vol. 297

Abstract: The structural, elastic and anisotropic properties for rare earth manganites compound YMnO3 in ferromagnetic state with hexagonal structure, have been investigated using the ab initio calculations based on the density functional theory, this calculations were based on the full potential linearized augmented plane wave (FP-LAPW) method with the generalized gradient approximation (GGA). The agreement of the DFT (FP-LAPW) calculations including internal atomic relaxations, with the experimental data is very good. Other relevant quantities such as elastic constants, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocity, and Debye temperature have been calculated and discussed.

Abstract: In the present study, we have computed the electronic band structure and electronic charge density of the alloy (Be, Cd)Se in the zinc-blende structure; using the local Empirical Pseudopotential Method (EPM), which takes into account the disorder effect into the Virtual Crystal Approximation (VCA) by introducing an effective potential disorder. The obtained results show a reasonable agreement with the available experimental data. Detailed plots of the valence charge distribution along the [111] direction and in the (110) plane are also presented and discussed.

Abstract: This work, presents some heat treatments were used to improve the microstructure in different zones of the API X70 welded pipeline steel. In this study a shielded metal arc welding (SMAW) process has been realized.. Scanning electron microscopy and X-ray diffraction have been used as characterization techniques to observe the WM microstructures, in addition hardness are also measured. The results revealed that the isothermal heat treatment caused progressive recristallization reactions in the weld zone, and the hardness of weld joints decreased, were the main transformations after increasing the temperature of the heat treatment.

Abstract: The aim of this work is to study the difference between the crystalline phases of used fluxes and obtained slags after Shielded Metal Arc Welding (SMAW). It is well known that The weld pool solidifies into the weld metal while the lighter molten flux floats on the top surface and solidifies as a slag layer that can be easily removed .The effects of individual flux ingredients as well as their interaction effects on weld metal composition have been investigated in this paper. The mass concentrations between fluxes (FA, FB and FC) and slags (SA, SB and SC) summarize the physico-chemical behavior of elements transfer between base metal, filler metal, flux and slag forming during welding of pipelines by SMAW process. The analysis of different fluxes phases and slags by X-ray diffraction allowed to detect the presence of different crystalline phases, which were formed at low temperature (T <1000°C) heat treatments, and during fluxes confection. As for the slags, the presence of new crystalline phases which have been formed at high temperatures.

Abstract: In the present work, we report an ab initio investigation of the structural, electronic and linear optical properties of (Na_0.5Bi_0.5)TiO₃ (NBT) in its rhombohedral phase, using a Full Potential Augmented Plane Waves (FP-LAPW) method in the frame work of Density Functional Theory (DFT) with the TB-mBJ potential for a better description of the electronic properties. Firstly a Full structure optimization was performed with a relaxation of atomics positions to minimize the Hellmann-Feynman forces exerted over the atoms. The calculated lattice parameters of the rhombohedral phase of NBT are in very good agreement with experimental values with a deviation of 0.9%. The electronic density of states are presented and commented. The calculated band structure shows that our compound has an indirect band gap of 3.30eV. Furthermore, the optical properties were presented, compared with experimental ones present in the literature and commented.

Abstract: This paper presents a theoretical study using the full potential linearized augmented plane wave approach (FP-LAPW) based on the density functional theory (DFT) to predict the structural and electronic properties of RbCdF3 and TlCdF3 compounds. The exchange-correlation potential is treated by the local density approximation (LDA), generalized gradient approximation (GGA) and modified Beck-Johnson exchange potential (mBJ). The calculated structural properties such as the equilibrium lattice parameter, the bulk modulus and its pressure derivative are in good agreement with the available data. The obtained results for the band structure and the density of states (DOS) show that the RbCdF3 (TlCdF3) compound have an indirect band gap of 6.77 and 3.07 eV (5.70 and 3.66 eV) with TB-mBJ and WC method respectively. From the electronic transition from valence conduction bands to conduction bands the optical properties were calculated. The elastic constants were calculated using the energy deformation relationship, from these constants the other mechanical properties such as bulk modulus, shear modulus, Young modulus and Poisson ratio were calculate and comment. Lastly, the elastic anisotropy was discussed.

Abstract: The use of phase change materials must allow storage / destocking of energy from solar or internal gains. The applications in the case of light constructions will lead to an improvement in the thermal comfort of users and a reduction in energy consumption. The use of phase change materials (PCMs) in the energy-saving walls themselves makes it possible to substitute sensible heat storage for latent heat storage which requires a much lower volume and mass for the same amount of thermal energy. The objective of this work is the study of heat transfer by conduction during a phase change, and aims on the one hand to model and simulate the phase change behavior and on the other hand to approach the mechanism of heat exchange at the solid-liquid interface. The results obtained in 2D show the temporal evolution of the temperature, the position and the speed of the solid-liquid interface.

Abstract: In this study the effect of the Titanium and aluminum powder addition on microstructure and mechanical properties of AISI 430 ferritic stainless steel welds produced by gas tungsten arc welding was investigated. It’s observed that the addition of aluminium (Al) or titanium (Ti) reducing the grains size, increase the equiaxed grains fraction and improve the mechanical properties with varying degrees. While the addition of mixture (Al+Ti) leads to better improving in mechanical properties and reducing of grains size up to 85 %. The details of tensile tests, optical microscopic observations, microhardness, tensile test and Scanning electron microscopy (SEM) fractography, are discussed.

Abstract: This study investigates the possibility of Bose-Einstein condensation (BEC) in 2D-nanoclusters. A ground state equilibrium structure involves the single phonon exchange approximation. At critical temperature, the specific heat, entropy, and free energy of the system can be determined. The results support the existence of BEC in nanoclusters, and they lead to predictions of the behaviour of 2Dmaterials at low temperatures.