Implementation and comparison of various approaches to solving coupled thermal analysis problems on unstructured meshes

The features of a simplified approach to coupled thermal analysis problems as based on the integration of the energy equation for a viscous compressible gas are discussed. The gas velocity field is assumed to be frozen, and a single iteration is run to update it at each step of the coupling procedure. The equation describing the temperature distribution in a solid is discretized using the finite element method, while the Navier-Stokes equations describing the velocity and gas temperature distributions are discretized using the finite-volume method. The system of difference equations resulting from the finite-volume discretization is solved by applying a multigrid method and the generalized minimal residual method. The capabilities of the approaches developed are demonstrated by solving several model problems. The accelerations of the computational algorithm obtained with the use of the full and simplified approaches to the solution of the problem and various methods for solving the system of difference equations are compared.     

Solvability analysis of a nonlocal boundary value problem by applying the contraction mapping principle

The existence and uniqueness of a classical solution to the nonlocal boundary value problem for Poisson’s operator on a two-dimensional rectangular domain is proved in detail by applying the contraction mapping principle.     

Interface contributions to the spin-orbit interaction parameters of electrons at the (001) GaAs/AlGaAs interface

One-body mechanisms of spin splitting of the energy spectrum of 2D electrons in a one-side doped (001) GaAs/Al _x Ga_{1 ? x} As quantum well have been studied theoretically and experimentally. The interfacial spin splitting has been shown to compensate (enhance) considerably the contribution of the bulk Dresselhaus (Bychkov-Rashba) mechanism. The theoretical approach is based on the solution of the effective mass equation in a quasi-triangular well supplemented by a new boundary condition at a high and atomically sharp hetero-barrier. The model takes into account the spin-orbit interaction of electrons with both bulk and interfacial crystal potential having C _2v symmetry, as well as the lack of inversion symmetry and nonparabolicity of the conduction band in GaAs. The effective 2D spin Hamiltonian including both bulk and interface contributions to the Dresselhaus (α_BIA) and Rashba (α_SIA) constants has been derived. The analytical relation between these constants and the components of the anisotropic nonlinear g-factor tensor in an oblique quantizing magnetic field has been found. The experimental approach is based, on one hand, on the detection of electron spin resonance in the microwave range and, on the other hand, on photoluminescence measurements of the nonparabolicity parameter. The interface contributions to α_BIA and α_SIA have been found from comparison with the theory.     

NMR Investigations of the Protonic Transport Mechanism in Composed Materials on the Basis of Cesium Acid Sulfates and Phosphates

The composite materials Cs(HSO₄)_1?x (H₂PO₄) _x were investigated by X-ray phase analysis, differential scanning calorimetry, nuclear magnetic resonance (NMR) relaxation, pulsed field gradient NMR (PFG-NMR) and impedance spectroscopy. Three composite materials types x = 0.1 ÷ 0.3 mixture CsHSO₄, α-Cs₃(HSO₄)₂(H₂PO₄), β-Cs₃(HSO₄)_2.5(H₂PO₄)_0.5—compositions of area I; x = 0.4 ÷ 0.5 mixture α-Cs₃(HSO₄)₂(H₂PO₄) and Cs₂(HSO₄)(H₂PO₄)—compositions of area II; x = 0.6 ÷ 0.9 mixture Cs₂(HSO₄)(H₂PO₄) and CsH₂PO₄—compositions of area III, were synthesized. The phase transition temperature from the low-to-high conductive phase for obtained composite materials is notably below (about 100 °C) than that for the individual components. The proton self-diffusion coefficients measured by PFG-NMR are lower than the diffusion coefficients calculated from proton conductivities data. The correlation times τ _d controlling the ³¹P–¹H magnetic dipole–dipole interaction were calculated according to data of the spin–lattice relaxation on ³¹P nuclei. The self-diffusion coefficients estimated from the Einstein equation are in good agreement with the experimental self-diffusion coefficients measured by PFG-NMR. It confirms the fact that the proton mobility is caused by the rotation of PO₄ anion tetrahedra.     

Differential scanning calorimetry and a thermogravimetric analysis of nanozirconia-based powder systems

Results obtained from differential scanning calorimetry and a thermogravimetric analysis of zirconia-based nanocrystalline powder systems are presented. Heating is found to cause intense mass loss that increases with increase in the MgO content. Differential scanning calorimetry has revealed that the total energy expended for reactions involved in the powder heating process increases with increase in the MgO content. The heated powders are characterized by desorption of water. For 10 wt. % MgO, residual nitrates are seen to decompose into NO₂, N₂O, or NO.     

Magnetoresistance of La0.67Ca0.33MnO3 films the coherent growth of which is disturbed by mechanical stress relaxation

Because of a large (m = 1.8%) lattice mismatch between La_0.67Ca_0.33MnO₃ and LaAlO₃, manganite films grown on a lanthanum aluminate substrate experience biaxial mechanical compression stresses. Strong adhesion to the substrate causes a substantial tetragonal distortion (γ ≈ 1.04) of the unit cell in a 20-nm-thick layer of the manganite film coherently grown on (001)LaAlO₃, while in the remaining part (≈75%) of the manganite film, stresses partially relax. The stress relaxation decreases γ and increases the effective volume of the unit cell of the La_0.67Ca_0.33MnO₃ film. The relaxed part of the La_0.67Ca_0.33MnO₃ film consists of crystallites 50–200 nm across azimuthally misoriented by approximately 0.3°. The temperature dependences of the resistivity and negative magnetoresistance of the manganite films exhibit maxima at 240 and 215 K, respectively. At temperatures below 50 K, the dependence of the resistivity on the magnetic induction taken with the induction varying from 0 to 14 T and vice versa becomes hysteresis.     

Simulation of nanopowder compaction in terms of granular dynamics

The uniaxial compaction of nanopowders is simulated using the granular dynamics in the 2D geometry. The initial arrangement of particles is represented by (i) a layer of particles executing Brownian motion (isotropic structures) and (ii) particles falling in the gravity field (anisotropic structures). The influence of size effects and the size of a model cell on the properties of the structures are studied. The compaction of the model cell is simulated with regard to Hertz elastic forces between particles, Cattaneo-Mindlin-Deresiewicz shear friction forces, and van der Waals-Hamaker dispersion forces of attraction. Computation is performed for monodisperse powders with particle sizes ranging from 10 to 400 nm and for “cohesionless” powder, in which attractive forces are absent. It is shown that taking into account dispersion forces makes it possible to simulate the size effect in the nanopowder compaction: the compressibility of the nanopowder drops as the particles get finer. The mean coordination number and the axial and lateral pressures in the powder systems are found, and the effect of the density and isotropy of the initial structure on the compressibility is analyzed. The applicability of well-known Rumpf’s formula for the size effect is discussed.     

Optical properties of ion-modified metal surface in the infrared range

The results of study of ion-cleaned and -implanted surfaces of polycrystalline Be, Al, Ti, Fe, Cu, Mo, Zr, and W using optical and infrared (IR) spectroscopy are presented. It is shown that major changes in the optical reflectance spectra are observed in the range of 190–250 nm and are associated with both the formation of scattering centers and features of the chemical state of near-surface layers of materials. It is established using IR spectroscopy that treatment by Ar⁺ ion beam with a broad energy spectrum increases the reflection coefficient of the modified surface and additional resonance lines related to the formation of oxides themselves and hydroxyl groups are revealed in the reflectance spectrum in the case of formation of oxide film on the surface.     

Molecular Dynamics of Decane Solubilization and Diffusion of Aggregates Consisting of Surfactant and Decane Molecules in Aqueous Solutions

Colloid Journal - All-atom molecular dynamics has been employed to study the processes of self-aggregation and solubilization in aqueous solutions that contain decane, ionic and nonionic...