Sharif Digital Repository

The main objective of the current work is to utilize Lattice Boltzmann Method (LBM) for simulating buoyancy-driven flow considering the hybrid thermal lattice Boltzmann equation (HTLBE). After deriving the required formulations, they are validated against a wide range of Rayleigh numbers in buoyancy-driven square cavity problem. The performance of the method is investigated on parallel machines using Message Passing Interface (MPI) library and implementing domain decomposition technique to solve problems with large order of computations. The achieved results show that the code is highly efficient to solve large scale problems with excellent speedup. Copyright © 2004 by ASME  

The designability of structures in a two-dimensional hydrophobic-polar (HP) pair contact lattice model in a wide range of intermonomer interaction parameters was studied by considering HP constraints. The designability of all structures was clarified by enumerating all sequences of length 20. Results confirm that changing the intermolecular interactions affects the structure designability and also chooses the search space of the native state but the set of HDSs is invariant  

In present research, nanocrystalline Fe100-xSix (x = 6.5, 10, 13.5, 20 and 25 at.%) and Fe83.5Si13.5Nb3 alloy powders were prepared by mechanical alloying using high-energy ball milling. The resulting powders mainly consist of micron-sized particles with an average grain size of less than 20 nm. According to the XRD test results, by increasing the milling time and/or the Si content the lattice parameter decreases and the internal microstrain increases. In addition, the specific saturation magnetization diminishes as Si content increases. The coercive forces of the as-milled nanocrystalline powders are much higher than those of corresponding Fe-Si bulk alloys with a minimum at 13.5 at.% Si.... 

In this paper, we have studied the single-and two-channel Kondo lattice model consisting of localized spins interacting anti-ferromagnetically with itinerant electrons. We have employed the dynamical mean field theory and have used the exact diagonalization method in our impurity solver. This method allowed us to access low temperatures and large values of exchange couplings. Our results for the single-channel case confirm and extend the recent investigations. In the two-channel case, at absolute zero temperature for half-filling and for the exchange couplings J/t>0.8, we have found a spontaneous symmetry breaking quantum phase transition, with one band showing a metallic behavior and the... 

In this investigation, the crystalline structure of a nanometric CoSi 2 layer, formed in heat treated Co/W x Ta (1-x) /Si(1 0 0) systems, has been studied by XRD analysis. Careful measurements of the diffraction intensities revealed that temporary formation of a metastable diamond cubic structure of CoSi 2 phase, rather than its usual CaF 2 structure, was occurred. It has been shown that formation of this metastable structure depends on the kind of the applied interlayer in addition to the annealing temperature. Among the studied systems with x = 0, 0.25, 0.5, 0.75 and 1, the second and the last systems resulted in growing a (1 0 0) single-texture CoSi 2 layer with the preferred usual CaF 2... 

Despite great advancement in the lattice Boltzmann method and its application in fluid flow problems, there are still major restrictions in treating either the solution domains with complex boundaries or buoyant flow problems. The past experience shows that the heat equation is a source for instabilities which jeopardizes the stable solution of the lattice Boltzmann method in solving fluid flow problems with heat transfer. The instabilities Increase with increasing buoyant force strength. In this work, we suggest a new approach to overcome the restrictions through implementing the advantages of finite volume method in LBM. In this regard, the lattice Boltzznann equation is incorporated with... 

Ab initio total energy calculations have been performed for superconducting GdBa2Cu3O7 and insulating PrBa 2Cu3O7 using the full-potential linear augmented plane-wave method in the local density approximation (LDA) and generalized gradient approximation (GGA). The comparison of the calculated unit cell volume and lattice parameters with the experimental data indicates the improvement of these parameters in the GGA relative to LDA. LDA and GGA give the equilibrium unit cell volume about 6% smaller and 1.25% larger than the experimental data, respectively for both systems. Thus frozen phonon calculations have been performed to determine the eigenvalues and eigenvectors of the k=0 Ag modes of... 

The crystal and electronic structures of normal phase of Ba1-xKxFe2As2 for x = 0.0, 0.5 and 1.0 have been studied by using pseudopotential Quantum Espresso code based on ab-initio density functional theory. Effects of K doping on the crystal structure and lattice parameters have been calculated and compared with the experimental and computational reported data for similar compounds. The metal-metal bonding scenario was used to explain the changes of lattice parameters by K doping. The electronic structure of this system including of density of states and band structure have been calculated and investigated by K doping. One of the interesting results is that a larger peak is appeared near the... 

Bi2O3 compositions were prepared to investigate the effect of rare earth metal oxides as co-dopants on phase stability of bismuth oxide. Compositions containing 9-14 mol% of Y2O3 and Er2O3 were synthesized by solid state reaction. The structural characterization was carried out using X-ray powder diffraction. The XRD results show that the samples containing 12 and 14 mol% total dopants had cubic structure, whereas the samples with lower dopant concentrations were tetragonal. Comparing the lattice parameters of the cubic phases of (Bi 2O3)0.88(Y2O3) 0.06(Er2O3)0.06 and (Bi 2O3)0.86(Y2O3) 0.07(Er2O3)0.07 revealed that lattice parameter decreases by increasing the dopant concentration. The XRD... 

In this study, the feasibility of the synthesis of Fe-TiC-Al 2O3 hybrid nanocomposite via mechanical activation followed by carbothermal reduction was investigated. The raw materials including ilmenite, carbon black and aluminum powder were milled in a high energy planetary ball mill. At different time intervals, samples were taken for characterization. After phase evaluation with XRD, some samples were heat treated in an atmosphere controlled tube furnace. Studies proved that increasing the milling time of the raw materials resulted in the formation of more amorphous phase and more active materials. Furthermore, investigations showed that after carbothermal reduction, the synthesized TiC... 

Mechanical properties of materials are an important factor in designing nanoscale systems. Several researches and experiments have shown that the mechanical properties of the nano-scale materials are different from those of bulk. One of the major reasons for this difference is that the ratio of surface to volume increases at the nano-scale, and the effects of free surfaces become very important. In this paper, we have measured the surface elastic constants of silicon crystalline structure using different interatomic potentials. The potentials employed here are EDIP (Environment-Dependent Interatomic Potential), Stillinger-Weber and Tersoff, and also different crystalline orientations are... 

Capture of the discrete nature of crystalline solids for the purpose of the determination of their mechanical behavior with high precision is of interest. To achieve this objective, two fundamental contributing factors are on top of the list: (1) formulation in the mathematical framework of an appropriate higher order continuum theory rather than using classical treatment, and (2) incorporation of the true anisotropy of the media. The present work revisits Toupin–Mindlin first strain gradient theory for media with general anisotropy, and then specialize it to cubic crystals of hexoctahedral class. This formulation in addition to 3 classical material constants encountered in classical theory... 

Indium substituted Cu[sbnd]Ni nanoferrites with nominal compositions Cu 0.5 Ni 0.5 In x Fe 2-x O 4 (x = 0.00–0.32)were successfully synthesized by sol-gel auto ignition method. X-ray diffraction patterns illustrated the single phase spinel structure for x ≤ 0.24. The lattice parameter ‘a’ increased from 8.3349 to 8.3723 Å and then it decreased for x = 0.32. X-ray density increased from 5.43 to 5.79 g/cm 3 . The average crystallite sizes lie in the range 33.21–17.78 nm. The cell volume was increased from 579.03 to 586.86 Å 3 with the substitution of indium ions into the spinel lattice of copper nickel ferrites. The compositional dependence of tetrahedral and octahedral radii was explained on... 

To account for certain essential features of material such as dispersive behaviour and optical branches in dispersion curves, a fundamental departure from classical elasticity to polar theories is required. Among the polar theories, micromorphic elasticity of appropriate grades and anisotropy is capable of capturing these physical phenomena completely. In the mathematical framework of micromorphic elasticity, in addition to the traditional elastic constants, some additional constants are introduced in the pertinent governing equations of motion. A precise evaluation of the numerical values of the aforementioned elastic constants in the realm of the experimentations poses serious... 

In this work, after formulating the weakly nonlocal micromorphic equations of motion for non-Bravais crystals with general anisotropy, specialization to diamond structures is made. A critical dilemma is the determination of the elastic moduli tensor appearing in the equations of motion. From the equivalency of these equations with the pertinent equations obtained in the context of lattice dynamics, the expressions of the components of the elastic moduli tensors in terms of the atomic force constants are derived analytically. Subsequently, the atomic force constants are calculated via ab initio density functional perturbation theory (DFPT) with high precision. As a benchmark for the accuracy... 

The structural and dielectric properties of Gadolinium substituted U-type hexaferrites (Sr4Zn2Fe36O60) were investigated. The samples were synthesized via the Sol-gel auto combustion route. In a muffle furnace, these samples were sintered for 5 h at 1250 °C. The pellets of synthesized powder samples were characterized by XRD, PL, Dielectric, FTIR, and Raman spectroscopies. Structural elucidation of Sr4Zn2Fe36-xGdxO60 was done via XRD. The obtained XRD patterns were matched with the prior literature. The impact of Gd3+ substitutions was measured on all the lattice parameters. Lattice constants “a" and “c" were found between 5.871 and 5.900 Å and 111.76–112.23 Å, respectively. The PL spectra... 

Gadolinium (Gd) and cobalt (Co) substituted Sr–Ba–Cu-based Y-type hexaferrites were synthesized with the help of the sol–gel auto-combustion route. XRD (X-ray diffraction) analysis was done to ratify the phase formation of hexaferrites. The impact of Gd3+ substitutions was measured on all the lattice parameters. Lattice constants “a” and “c” were found between 5.879–5.891 Å and 43.185–43.620 Å, respectively. It was observed from the XRD analysis that with an increase in Gd–Co contents, the enhancement in the average crystallite size is noted. The thermal decomposition process was studied using TGA (thermogravimetric analysis), revealing that the precursor may give the ending product when...