Search results for "ECU"
showing 10 items of 42395 documents
Exploring the transport properties of equatorially low coordinated erbium single ion magnets
2019
Single-molecule spin transport represents the lower limit of miniaturization of spintronic devices. These experiments, although extremely challenging, are key to understand the magneto-electronic properties of a molecule in a junction. In this context, theoretical screening of new magnetic molecules provides invaluable knowledge before carrying out sophisticated experiments. Herein, we investigate the transport properties of three equatorially low-coordinated erbium single ion magnets with C3v symmetry: Er[N(SiMe3)2]3 (1), Er(btmsm)3 (2) and Er(dbpc)3 (3), where btmsm=bis(trimethylsilyl)methyl and dbpc=2,6-di-tert-butyl-p-cresolate. Our ligand field analysis, based on previous spectros…
Ab Initio Modeling of Y and O Solute Atom Interaction in Small Clusters within the bcc Iron Lattice
2018
This work has been carried out within the framework of the EUROfusion Consortium and has received funding from the Euroatom research and training programme 2014–2018 under grant agreement No 633053. The authors are indebted to A. Möslang and P. V. Vladimirov for stimulating discussions. The views and opinions expressed herein do not necessarily reflect those of the European Commission.
2020
Recent experiments have demonstrated the formation of free-standing Au monolayers by exposing the Au–Ag alloy to electron beam irradiation. Inspired by this discovery, we used semi-empirical effective medium theory simulations to investigate monolayer formation in 30 different binary metal alloys composed of late d-series metals such as Ni, Cu, Pd, Ag, Pt, and Au. In qualitative agreement with the experiment, we find that the beam energy required to dealloy Ag atoms from the Au–Ag alloy is smaller than the energy required to break the dealloyed Au monolayer. Our simulations suggest that a similar method could also be used to form Au monolayers from the Au–Cu alloy and Pt monolayers from Pt–…
Explosive crystallization in amorphous CuTi thin films: a molecular dynamics study
2019
Abstract Molecular dynamic simulation was used to study mechanism of self-propagating waves of explosive crystallization (devitrification) in the CuTi metallic glass. Processes in thin rectangular samples composed of one to two million atoms were simulated and compared with experimental data. It was shown that the nucleation of primary crystalline clusters occurs homogeneously due to spontaneous fluctuations of atomic structure; the clusters not
Structural, optical, and luminescence properties of ZnO:Ga optical scintillation ceramic
2018
This paper discusses the characteristics of ZnO and ZnO:Ga ceramics fabricated by uniaxial hot pressing. The short-wavelength transmission limit of zinc oxide ceramics is in the 370-nm region; the long-wavelength limit is determined by the free-charge-carrier concentration and lies in the interval from 5 to 9 μm. The total transmittance of such ceramics in the visible and near-IR regions is about 70% when the sample is 0.5 mm thick. The luminescence spectrum is represented by a broad emission band with maximum at 580 nm, having a defect nature. The introduction of 0.03–0.1 mass % gallium into the zinc oxide structure inhibits grain growth and increases the free-charge-carrier concentration …
Theoretical insights on the importance of anchoring vs molecular geometry in magnetic molecules acting as junctions
2019
The anchoring of the molecule to an electrode is known to be a key factor in single-molecule spintronics experiments. Likewise, a relaxation down to the most stable geometry is a critical step in theoretical simulations of transport through single-molecule junctions. Herein we present a set of calculations designed to analyze and compare the effect of different anchoring points and the effect of perturbations in the molecular geometry and interelectrode distance. As model system we chose the [V($\alpha$-C$_3$S$_5$)$_3$]$^{2-}$ complex connecting two Au(111) electrodes in a slightly compressed geometry. In our calculations, the attachment happens through an S-Au bond, a common anchoring stra…
Synthesis of ZnO–Ag2CO3–Fe3O4@rGO core–shell structure: magnetically separable photocatalyst for degradation of MB using the Box–Behnken design
2020
In this work, a simple microwave method was utilized to prepare ZnO sheet linked with Fe3O4@rGO core–shell and of Ag2CO3 through formation of the quadri-photocatalytic with high activity. The microstructure, morphology, spectroscopic, and magnetic characteristics of the prepared samples were assessed using XRD, SEM, PL, TEM, FT-IR, DLS, and VSM analysis. The photocatalytic activity of the material was evaluated for photodegradation of methylene blue dye under the UV and visible light with home-made photoreactor. The response surface method in a Box–Behnken design was utilized to design the experiments. The parameters affecting the efficiency of the degradation including, pH (5–9), photocata…
How activator ion concentration affects spectroscopic properties on Ba4Y3F17: Er3+, Yb3+, a new perspective up-conversion material
2018
Abstract Ba4Y3F17 with Er3+ and Yb3+, a promising material for up-conversion luminescence, was synthesized. Excellent isomorphic capacity was detected. Low-temperature measurements show that erbium ions are incorporated in multiple lattice positions, which is inconsistent with the current model of Ba4Y3F17 crystal lattice structure. Activator ion concentration has a different impact on 4S3/2 and 4F9/2, states (for the green and red luminescence, respectively) depopulation. Energy transfer from Er3+ 4S3/2 state to Yb3+ is observed even at low temperature (15 K) while Er-Er cross-relaxation is observed from 120 K and above. Yb3+ concentration has a great impact to red-to-green up-conversion l…
Photoelectron Emission from Metal Surfaces Induced by VUV-emission of Filament Driven Hydrogen Arc Discharge Plasma
2015
Photoelectron emission measurements have been performed using a filament-driven multi-cusp arc discharge volume production H^- ion source (LIISA). It has been found that photoelectron currents obtained with Al, Cu, Mo, Ta and stainless steel (SAE 304) are on the same order of magnitude. The photoelectron currents depend linearly on the discharge power. It is shown experimentally that photoelectron emission is significant only in the short wavelength range of hydrogen spectrum due to the energy dependence of the quantum efficiency. It is estimated from the measured data that the maximum photoelectron flux from plasma chamber walls is on the order of 1 A per kW of discharge power.
Molecular dynamics simulations of nanometric metallic multilayers: Reactivity of the Ni-Al system
2011
The reactivity of a layered Ni-Al-Ni system is studied by means of molecular dynamics simulations, using an embedded-atom method type potential. The system, made of an fcc-Al layer embedded in fcc-Ni, is initially thermalized at the fixed temperature of 600 K. The early interdiffusion of Ni and Al at interfaces is followed by the massive diffusion of Ni in the Al layer and by the spontaneous phase formation of $B2$-NiAl. The solid-state reaction is associated with a rapid system heating, which further enhances the diffusion processes. For longer times, the system may partly lose some its $B2$-NiAl microstructure in favor of the formation of $L{1}_{2}$-${\mathrm{Ni}}_{3}\mathrm{Al}$. This st…