Monte Carlo simulations of biaxial structure in thin hybrid nematic film based upon spatially anisotropic pair potential

Hybrid nematic films have been studied by Monte Carlo simulations using a lattice spin model, in which the pair potential is spatially anisotropic and dependent on elastic constants of liquid crystals. We confirm in the thin hybrid nematic film the existence of a biaxially nonbent structure and the structure transition from the biaxial to the bent-director structure, which is similar to the result obtained using the Lebwoh-Lasher model. However, the step-like director＇s profile, characteristic for the biaxial structure, is spatially asymmetric in the film because the pair potential leads to K1 ≠ K3. We estimate the upper cell thickness to be 69 spin layers, in which the biaxial structure can be found.

Coherent charge transport in ferromagnet/semiconductor nanowire/ferromagnet double barrier junctions with the interplay of Rashba spin-orbit coupling, induced superconducting pair potential,and external magnetic field

By solving the Bogoliubov-de Gennes equation, the influence of the interplay of Rashba spin-orbit coupling, induced superconducting pair potential, and external magnetic field on the spin-polarized coherent charge transport in ferromagnet/semiconductor nanowire/ferromagnet double barrier junctions is investigated based on the Blonder-Tinkham-Klapwijk theory. The coherence effect is characterized by the strong oscillations of the charge conductance as a function of the bias voltage or the thickness of the semiconductor nanowire, resulting from the quantum interference of incoming and outgoing quasiparticles in the nanowire. Such oscillations can be effectively modulated by varying the strength of the Rashba spin-orbit coupling, the thickness of the nanowire, or the strength of the external magnetic field. It is also shown that two different types of zero-bias conductance peaks may occur under some particular conditions, which have some different characteristics and may be due to different mechanisms.

Theoretical Analysis of Lattice Parameter Effect on Order-Disorder Transformation Based on Pair Potential

Based on pair potential, the Bragg Williams (B-W) model is modified to takeinto account the effect of the lattice parameter on theoretical order-disorder transformationanalysis. The main purpose of this work is to understand the basic aspects of this effect andrelated reasonable model on order-disorder transformation. In the present approach, theconfiguration free energy is chosen as function of the lattice parameter and the long-range order.This energy is calculated through Taylor's expansion, starting from the disordered state. It wasfound that the configuration free energy has been strongly modified when the lattice parameter istaken into account. It was also found only one type of order-disorder transformation exists in ABalloy and three kinds of order-disorder transformations for non-equiatomic alloy system such as A_3Balloy. This result is in agreement with experiments.

Exact Eigenfunctions of N-body System with Quadratic Pair Potential

We obtain the energy spectrum and all the corresponding eigenfunctions of N-body Bose and Fermi systems with Quadratic Pair Potentials in one dimension. The original first excited state or energy level is disappeared in one dimension, which results from the operation of symmetry or antisymmetry of identical particles. In two and higher dimensions, we give the energy spectrum and the analytical ground state wave [unctions and the degree of degeneracy. By comparison, we refine A vinash Khare＇s results by making some items in his article precisely.

An Elasto-plastic Damage Constitutive Theory Based on Pair Functional Potentials and Slip Mechanism

The deformation work rate can be expressed by the time rate of pair functional potentials which describe the energy of materi- als in terms of atomic bonds and atom embedding interactions. According to Cauchy-Born rule, the relations between the micro- scopic deformations of atomic bonds and electron gas and macroscopic deformation are established. Further, atomic bonds are grouped according to their directions, and atomic bonds in the same direction are simplified as a spring-bundle component. Atom embedding interactions in unit reference volume are simplified as a cubage component. Consequently, a material model com- posed of spring-bundle components and a cubage component is established. Since the essence of damage is the decrease and loss of atomic bonding forces, the damage effect can be reflected by the response functions of these two kinds of components. For- mulating the mechanical responses of two kinds of components, the corresponding elasto-damage constitutive equations are de- rived. Considering that slip is the main plastic deformation mechanism of polycrystalline metals, the slip systems of crystal are extended to polycrystalline, and the slip components are proposed to describe the plastic deformation. Based on the decomposition of deformation gradient and combining the plastic response with the elasto-damage one, the elasto-plastic damage constitutive equations are derived. As a result, a material model iormulated with spring-bundle components, a cubage component and slip components is established. Different from phenomenological constitutive theories, the mechanical property of materials depends on the property of components rather than that directly obtained on the representative volume element. The effect of finite deformation is taken into account in this model. Parameter calibration procedure and the basic characteristics of this model are discussed.

Atomic-scale simulations of material behaviors and tribology properties for BCC metal film

This work has two main purposes： （i） introducing the basic concepts of molecular dynamics analysis to material scientists and engineers, and （ii） providing a better understanding of instrumented indentation measurements, presenting an example of nanoindentation and scratch test simulations. To reach these purposes, three-dimensional molecular dynamics （MD） simulations of nanoindentation and scratch test technique were carried out for generic thin films that present BCC crystalline structures. Structures were oriented in the plane （100） and placed on FCC diamond substrates. A pair wise potential was employed to simulate the interaction between atoms of each layer and a repulsive radial potential was used to represent a spherical tip indenting the sample. Mechanical properties of this generic material were obtained by varying the indentation depth and dissociation energy. The load-unload curves and coefficient of friction were found for each test; on the other hand, dissociation energy was varied showing a better mechanical response for films that present grater dissociation energy. Structural change evolution was observed presenting vacancies and slips as the depth was varied.

Effect of the Equilibrium Pair Separation on Cluster Structures

The effect of the equilibrium pair separation on the evolution of cluster structures is investigated based on a new proposed pair potential.The computational results demonstrate that the potential with large equilibrium pair separation stabilizes decahedra and close-packed structures,while disordered structures appear for the potential with small equilibrium pair separation.The icosahedral clusters are dominated in the middle range of equilibrium pair separation.For the small size clusters(N≤24)the dominated structural motif is the polytetrahedra,which is almost independent of the details of the potential.

Vibrational dynamics of Fe-based glassy alloys

The well recognized model potential is used to investigate the vibrational properties of four Fe-based binary glassy alloys viz.Fe_(90)Zr_(10),Fe_(80)B_(20),Fe_(83)B_(17) and Fe_(80)P_(20).The thermodynamic and elastic properties are also computed from the elastic limits of the phonon dispersion curves(PDC).Three theoretical approaches given by Hubbard-Beeby(HB),Takeno-Goda(TG)and Bhatia-Singh(BS)are used in the present study to compute the PDC.Six local field correction functions proposed by Hartree(H),Taylor(T),Ichimaru-Utsumi(IU),Farid et al.(F)and Sarkar et al.(S)and Sarkar et al.’s local field factor(SLFF)based excgange and correlation function are employed to see the effect of exchange and correlation in the aforesaid properties.

Vibrational dynamics of Ni-glassy alloys

The well known model potential is used to investigate the vibrational properties of some Ni-based binary glassy alloys using three theoretical models.Different local field correction functions are employed to see the effect of exchange and correlation in the aforesaid properties and have been found successful.

Phonon dynamics of glassy copper alloys

The well recognized model potential is used to investigate the phonon properties for five glassy Copper alloys viz.Cu_(57)Zr_(43),Cu_(60)W_(40),Cu_(33)Y_(67),Cu_(43)Ti_(57) and Cu_(66)Ti_(34).The thermodynamic and elastic properties are also computed from the elastic limits of the phonon dispersion curves(PDC).Three theoretical approaches given by Hubbard-Beeby(HB),Takeno-Goda(TG)and Bhatia-Singh(BS)are used in the present study to compute the PDC.Five local field correction functions proposed by Hartree(H),Taylor(T),Ichimaru-Utsumi(IU),Farid et al.(F)and Sarkar et al.(S)are employed to see the effect of exchange and correlation in the aforesaid properties.