Kinked crack analysis by a hybridized boundary element/boundary collocation method

In this research a two dimensional displacement discontinuity method (which is a kind of indirect boundary element method) using higher order elements (i.e. a source element with a cubic variation of displacement discontinuities having four sub-elements) is used to obtain the displacement discontinuities along each boundary element. In this paper, three kinds of the higher order boundary elements are used: the ordinary elements, the kink elements and the special crack tip elements.The boundary collocation technique is used for the calculation of the displacement discontinuities at the center of each sub-elements. Again a special boundary collocation technique is used to treat the kinked source elements occur in the crack analysis. Considering the two source elements (each having four sub-elements) joined at a corner (kink point). The collocation points in the cubic element model which are outside of the kink point are moved to the crack kink then the displacement discontinuities on the left and right sides of the kink are calculated. The displacement discontinuities of the kink point are obtained by averaging the corresponding values of its left and right sides. The special crack tip elements are also treated by the boundary displacement collocation technique considering the singularity variation of the displacements and stresses near the crack tip. Some simple example problems are solved numerically by the proposed method. The numerical results are compared with the corresponding results obtained by the previous methods cited in the literature. This comparison shows a very good agreement between the results and verify the accuracy and validity of the proposed method.     

Block deformation analysis: Density matrix blocks as intramolecular deformation density

Block deformation analysis as deformation density of atomic orbitals is introduced to analyze intramolecular interactions. In this respect, density matrix blocks in terms of natural atomic orbitals are employed to find interacting and noninteracting multicenter subsystem and extract the corresponding deformation density. Eigenanalysis of this deformation density is performed to result eigenvalues and eigenorbitals as displaced charge due to the intramolecular interaction and orbital space responsible for charge reorganization, respectively, that possesses advantages of other methods, simultaneously. It is applied to several small molecules, different types of carbon allotropes including zero-, one-, and two-dimensional nanostructures, and challenging systems such as ortho-hydrogen atoms in planar biphenyl. Results highly correlate with delocalization and Wiberg bond indices and show that eigenvalues of block deformation analysis deserved to be considered as bonding index.     

Self-aligned Ge and SiGe three-dimensional epitaxy on dense Si pillar arrays

In this report we present a novel strategy in selective epitaxial growth on top of Si pillars, which results in a tessellated Ge film, composed by self-aligned micron-sized crystals in a maskless process. Modelling by rate equations the morphology evolution of fully facetted crystal profiles is extensively outlined, showing an excellent prediction of the peculiar role played by flux shielding among microcrystals, in the case of dense array configuration. Crack formation and substrate bending, caused by the mismatch in thermal expansion coefficients, are eliminated by the mechanical decoupling among individual microcrystals, which are also shown to be dislocation- and strain-free. The method has been also tested for Si_1?xGe_x alloys, with compositions ranging from pure silicon to pure germanium. There are ample reasons to believe that this approach could be extended to other material combinations and substrate orientations, actually providing a technology platform for several device applications.     

The investigation of soliton solutions and conservation laws to the coupled generalized Schrödinger–Boussinesq system

This paper employed the principle of undetermined coefficients and Bernoulli sub-ODE methods to acquire the topological, non-topological, periodic wave and algebraic solutions of the coupled generalized Schrödinger–Boussinesq system (CGSBs). The concept of Lie point symmetry is applied to derive the point symmetries of the CSGE. The problem on nonlinear self-adjointness of the CSGE has not been solved in previous time. In the present paper, we solve this problem and find an explicit form of the differential substitution providing the nonlinear self-adjointness. Then we use this fact to construct a set of conserved vectors using the classical symmetries admitted by the equation and the general conservation laws (Cls) theorem presented by Ibragimov. Numerical simulation of the obtained results are analyzed with interesting figures showing the physical meaning of the solutions.