This paper carries out the First principles calculation of the crystal structures (zinc blende (B3) and rocksalt (B1)) and phase transition of boron arsenic (BAs) based on the density-functional theory. Using the relation between enthalpy and pressure, it finds that the transition phase from the B3 structural to the B1 structural occurs at the pressure of 113.42GPa. Then the elastic constants C11, C12, C44, bulk modulus, shear modulus, Young modulus, anisotropy factor, Kleinman parameter and Poisson ratio are discussed in detail for two polymorphs of BAs. The results of the structural parameters and elastic properties in B3 structure are in good agreement with the available theoretical and experimental values. 相似文献
In quasicrystals, there are not only conventional, but also phason displacement fields and associated Burgers vectors. We
have calculated approximate solutions for the elastic fields induced by two-, three- and fivefold straight screw- and edge-dislocations
in infinite icosahedral quasicrystals by means of a generalized perturbation method. Starting from the solution for elastic
isotropy in phonon and phason spaces, corrections of higher order reflect the two-, three- and fivefold symmetry of the elastic
fields surrounding screw dislocations. The fields of special edge dislocations display characteristic symmetries also, which
can be seen from the contributions of all orders.
Received 21 February 2001 and Received in final form 27 June 2001 相似文献
A neutron telescope based on the n–p elastic scattering on H is suggested to investigate the inhomogeneity of neutron fields used for different applications like neutron radiography, biological investigations or dosimetry where the number of neutrons with high energy (above 8 MeV) is negligible. The telescope consists of a thin polyethylene foil and a track etch detector divided by an air gap and placed inside a glass tube which can be evacuated by a simple vacuum pump. The angular and energy resolution of the telescope mostly depend on the diameter of the tube, the length and pressure of the air gap, on the thickness and H content of the radiator and on the type of the track detector. The response of the telescope is characterized by several parameters: the incident angle distribution of protons, the length and the minor diameter distributions of the etched tracks. The response was calculated for several assemblies by a Monte Carlo code and based on the results, three different experimental telescopes were constructed and tested. The most suitable one was selected for routine measurements. 相似文献
In this paper we present error estimates for the finite element approximation of linear elastic equations in an unbounded domain. The finite element approximation is formulated on a bounded computational domain using a nonlocal approximate artificial boundary condition or a local one. In fact there are a family of nonlocal approximate boundary conditions with increasing accuracy (and computational cost) and a family of local ones for a given artificial boundary. Our error estimates show how the errors of the finite element approximations depend on the mesh size, the terms used in the approximate artificial boundary condition, and the location of the artificial boundary. A numerical example for Navier equations outside a circle in the plane is presented. Numerical results demonstrate the performance of our error estimates.