Constitutive Modeling for Al–Cu–Mg Alloy in Creep Aging Process

The aim of this paper is to develop a set of creep aging constitutive equations for Al–Cu–Mg alloys containing plate- or rod-like precipitates. Average length, aspect ratio and relative volume fraction are introduced to quantitatively analyze precipitates evaluation of such alloy in creep aging process. The strong interaction between creep deformation and aging treatment is considered by the intermediate state variables of dislocation density and precipitate characteristic dimension. A unified creep aging constitutive equation is derived, in which the correlations between microscopic characteristics and macroperformances of material are linked by the yield strength of the material. Using AA2124 as subject, a series of uniaxial tensile creep tests are carried out at 185°C for 12 h under different stresses. The material constants within constitutive models are determined with the experimental data. A good agreement between experimental and computed values confirms that the established constitutive equations can well characterize the creep behaviors

A covalent antagonist for the human adenosine A2A receptor

The structure of the human A2A adenosine receptor has been elucidated by X-ray crystallography with a high affinity non-xanthine antagonist, ZM241385, bound to it. This template molecule served as a starting point for the incorporation of reactive moieties that cause the ligand to covalently bind to the receptor. In particular, we incorporated a fluorosulfonyl moiety onto ZM241385, which yielded LUF7445 (4-((3-((7-amino-2-(furan-2-yl)-[1, 2, 4]triazolo[1,5-a][1, 3, 5]triazin-5-yl)amino)propyl)carbamoyl)benzene sulfonyl fluoride). In a radioligand binding assay, LUF7445 acted as a potent antagonist, with an apparent affinity for the hA2A receptor in the nanomolar range. Its apparent affinity increased with longer incubation time, suggesting an increasing level of covalent binding over time. An in silico A2A-structure-based docking model was used to study the binding mode of LUF7445. This led us to perform site-directed mutagenesis of the A2A receptor to probe and validate the target lysine amino acid K153 for covalent binding. Meanwhile, a functional assay combined with wash-out experiments was set up to investigate the efficacy of covalent binding of LUF7445. All these experiments led us to conclude LUF7445 is a valuable molecular tool for further investigating covalent interactions at this receptor. It may also serve as a prototype for a therapeutic approach in which a covalent antagonist may be needed to counteract prolonged and persistent presence of the endogenous ligand adenosine.KEYWORDS: A2A adenosine receptor; Adenosine; Covalent antagonist; G protein-coupled receptors; Radioligand bindin

Atomistic simulation of ceramic/metal interfaces: (222)MgO/Cu

Atomistic simulations are performed for the (222)MgO/Cu interface by local density functional theory (LDFT) methods, within the planewave-pseudopotential representation, and by molecular dynamics and statics. The electronic spectra obtained with LDFT calculations show a localized interface state within the bulk MgO gap, at 0.5 eV below the Fermi energy. Adhesive energy calculations, as a function of interface spacing and translations parallel to the interface, are employed to devise an interatomic potential suitable for large-scale atomistic simulation. The interface structure, obtained with molecular dynamics (and statics) calculations based on the resultant potential, exhibits a misfit dislocation network with trigonal symmetry, and no standoff dislocations

Surfactant-mediated growth of semiconductor materials

During epitaxial growth of semiconducting materials using either molecular beam epitaxy or organometallic vapour deposition, the addition of a surfactant can enhance two-dimensional layer-by-layer growth. This modified growth process is now called the surfactant-mediated growth (SMG) method. It has had an important impact on the development of technologically important materials in device applications, such as heterostructures used for laser applications. Recent developments that use surfactants to improve doping profiles in semiconducting systems and antisurfactants (ASMG) to grow quantum dots further ensure that SMG/ASMG will play a major role in the future development of optoelectronic materials and nanoparticles. In this paper, we review important earlier experimental work involving the SMG method as well as some recent developments. Theoretical work involving first-principles methods and kinetic Monte Carlo simulations are discussed but confined only to the surfactant effect

Equilibrium and dynamical properties of the ANNNI chain at the multiphase point

We study the equilibrium and dynamical properties of the ANNNI (axial next-nearest-neighbor Ising) chain at the multiphase point. An interesting property of the system is the macroscopic degeneracy of the ground state leading to finite zero-temperature entropy. In our equilibrium study we consider the effect of softening the spins. We show that the degeneracy of the ground state is lifted and there is a qualitative change in the low temperature behaviour of the system with a well defined low temperature peak of the specific heat that carries the thermodynamic ``weight'' of the ground state entropy. In our study of the dynamical properties, the stochastic Kawasaki dynamics is considered. The Fokker-Planck operator for the process corresponds to a quantum spin Hamiltonian similar to the Heisenberg ferromagnet but with constraints on allowed states. This leads to a number of differences in its properties which are obtained through exact numerical diagonalization, simulations and by obtaining various analytic bounds.Comment: 9 pages, RevTex, 6 figures (To appear in Phys. Rev. E

Guiding and confining fast electrons by transient electric and magnetic fields with a plasma inverse cone

Copyright 2009 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Physics of Plasmas, 16(2), 020702, 2009 and may be found at http://dx.doi.org/10.1063/1.307592

Electronic and magnetic properties of zinc blende half-metal superlattices

Zinc blende half-metallic compounds such as CrAs, with large magnetic moments and high Curie temperatures, are promising materials for spintronic applications. We explore layered materials, consisting of alternating layers of zinc blende half-metals, by first principles calculations, and find that superlattices of (CrAs)1(MnAs)1 and (CrAs)2(MnAs)2 are half-metallic with magnetic moments of 7.0mB and 14.0mB per unit cell, respectively. We discuss the nature of the bonding and half-metallicity in these materials and, based on the understanding acquired, develop a simple expression for the magnetic moment in such materials. We explore the range of lattice constants over which half-metallicity is manifested, and suggest corresponding substrates for growth in thin film form

Six low-strain zinc-blende half metals: An ab initio investigation

A class of spintronic materials, the zinc-blende (ZB) half metals, has recently been synthesized in thin-film form. We apply all-electron and pseudopotential ab initio methods to investigate the electronic and structural properties of ZB Mn and Cr pnictides and carbides, and find six compounds to be half metallic at or near their respective equilibrium lattice constants, making them excellent candidates for growth at low strain. Based on these findings, we further propose substrates on which the growth may be accomplished with minimum strain. Our findings are supported by the recent successful synthesis of ZB CrAs on GaAs and ZB CrSb on GaSb, where our predicted equilibrium lattice constants are within 0.5% of the lattice constants of the substrates on which the growth was accomplished. We confirm previous theoretical results for ZB MnAs, but find ZB MnSb to be half metallic at its equilibrium lattice constant, whereas previous work has found it to be only nearly so. We report here two low-strain half metallic ZB compounds, CrP and MnC, and suggest appropriate substrates for each. Unlike the other five compounds, we predict ZB MnC to become/remain half metallic with compression rather than expansion, and to exhibit metallicity in the minority-rather than majority-spin channel. These fundamentally different properties of MnC can be connected to substantially greater p-d hybridization and d-d overlap, and correspondingly larger bonding-antibonding splitting and smaller exchange splitting. We examine the relative stability of each of the six ZB compounds against NiAs and MnP structures, and find stabilities for the compounds not yet grown comparable to those already grown

Two ways to solve ASEP

The purpose of this article is to describe the two approaches to compute exact formulas (which are amenable to asymptotic analysis) for the probability distribution of the current of particles past a given site in the asymmetric simple exclusion process (ASEP) with step initial data. The first approach is via a variant of the coordinate Bethe ansatz and was developed in work of Tracy and Widom in 2008-2009, while the second approach is via a rigorous version of the replica trick and was developed in work of Borodin, Sasamoto and the author in 2012.Comment: 10 pages, Chapter in "Topics in percolative and disordered systems