Materials Literature
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Using molecular simulations, we show that the aperiodic growth of quasicrystals is controlled by the ability of the growing quasicrystal nucleus to incorporate kinetically trapped atoms into the solid phase with minimal rearrangement. In the system under investigation, which forms a dodecagonal quasicrystal, we show t…
Abstract The surface chemistry and surface energies of materials are important to performance of many products and processes—sometimes in as yet unrecognized ways. This article has been written for the researchers who wish to calculate solid surface energy (SE) from contact angle data. In this article, we describe var…
A reversible photo-driven sensor for aluminum ions based on photochromicspiropyran was reported with rapid response time. The detection of aluminum wasperformed via the chelation of aluminum ions with the merocyanine form (MC) ofphotochromic spiropyran. 1H NMR studies confirmed the conversation from the MC forminto th…
We introduce two improvements in the numerical scheme to simulate collision and slow shearing of irregular particles. First, we propose an alternative approach based on simple relations to compute the frictional contact forces. The approach improves efficiency and accuracy of the Discrete Element Method (DEM) when mod…
The magnetic domain structure and magnetic properties of a ferromagnetic (Ga,Mn)As epilayer with perpendicular magnetic easy axis are investigated. We show that despite strong hysteresis domain theory at thermodynamical equilibrium can be used to determine the micromagnetic parameters. Combining magneto-optical Kerr m…
We demonstrate for the first time that when a methanethiol adsorbed on the regular Cu(111) surface, the dissociative structure is thermodynamically more stable than the intact one. The computational results show that at low temperature the methanethiol adsorbate prefers the atop site of the regular Cu(111) surface. As…
Based on Landau-Devonshire (LD) phenomenological theory, phase diagram of epitaxial BST50/50 thin films on anisotropic in-plane strains is investigated. Different from BaTiO3 thin films, the paraelectric phase appears under the anisotropic misfit strains on BST50/50 thin films at the room temperature. The pyroelectric…
We reported the high strength of magnetoelectric (ME) coupling of trilayered composites prepared by electro-deposition. The ME coupling of Ni–lead zirconate titanate–Ni trilayered structure was measured in the range of 1–120 kHz. The trilayered composites exhibit high ME voltage coefficient because of good interfacial…
We have designed and synthesized a new functional (amino reactive) highly efficient fluorescent molecular switch (FMS) with a photochromic diarylethene and a rhodamine fluorescent dye. The reactive group in this FMS -N-hydroxysuccinimide ester- allows selective labeling of amino containing molecules or other materials…
A series of semialicyclic polyimides (PIs) have been successfully prepared by the polycondensation of two alicyclic dianhydrides, 1,2,3,4-cyclobutanetetracarboxylic dianhydride (CBDA) and 1,2,4,5-cyclohexanetetracarboxylic dianhydride (CHDA) with two sulfur-containing aromatic diamines, 4,4′-thiobis[( p -phenylenesulf…
We report the synthesis and characterization of a new series of rod−coil block copolymers, regioregular poly(3-alkylthiophene)- b -polylactide (P3AT-PLA), where the alkyl chain in the polythiophene moiety is either 6 or 12 carbons in length. After utilizing a controlled polymerization technique to synthesize end-funct…
Alanates and boranates are studied intensively because of their potential use as hydrogen storage materials. In this paper we present a first-principles study of the electronic structure and the energetics of beryllium boranate, Be(BH4)2. From total energy calculations we show that - in contrast to the other boranates…
By combining ab initio all-electron localized orbital and pseudopotential plane-wave approaches we report on calculations of the electron affinity (EA) and the ionization potential (IP) of (5, 5) and (7, 0) single-wall carbon nanotubes. The role played by finite-size effects and nanotube termination has been analysed…
The observed correlation of oxygen vacancies and room temperature ferromagnetic ordering in Co doped ZnO 1−δ nanoparticles reported earlier (Naeem et al 2006 Nanotechnology 17 2675–80) has been further explored by transport and optical measurements. In these particles room temperature ferromagnetic ordering had been o…
With the eigenfunctional theory, we study a general interacting electron system, and give a rigorous expression of its ground state energy which is composed of two parts, one part is contributed by the non-interacting electrons, and another one is represented by the correlation functions that are controlled by the ele…
Based on the two-step-switching model, the process of electromechanical poling of a ferroelectric ceramics is simulated. A difference of the remnant polarizations between two poling protocols (mechanical stress is applied before and after the application of poling field) is found from our simulations, which is also ob…
We present Monte Carlo simulations of the first stages of the coherent precipitation of copper in $\ensuremath{\alpha}\text{\ensuremath{-}}\mathrm{Fe}$. Our method is based on a vacancy mediated diffusion model, which takes into account the dependence of vacancy concentrations and migration barriers on the local atomi…
We have investigated the transport properties of ${\mathrm{LaVO}}_{3}/{\mathrm{SrTiO}}_{3}$ Mott-insulator--band-insulator heterointerfaces for various configurations. The (001)-oriented $n$-type ${\mathrm{VO}}_{2}/\mathrm{LaO}/{\mathrm{TiO}}_{2}$ polar discontinuity is conducting, exhibiting a ${\mathrm{LaVO}}_{3}$ t…
Understanding the complementary roles of surface energy and roughness on natural nonwetting surfaces has led to the development of a number of biomimetic superhydrophobic surfaces, which exhibit apparent contact angles with water greater than 150 degrees and low contact angle hysteresis. However, superoleophobic surfa…
Carbon nanotube field-effect transistors (CNTFETs) have been considered as a replacement for, or complement to, future semiconductor devices due to high mobility, low defect structure, and intrinsic nanometer scale of carbon nanotubes (CNTs).The great superiority in performance for CNTFETs vis-a-vis state-of-the-art s…