Development of modified embedded atom potentials for the Cu–Ag system

The modified embedded atom method is tested in the atomistic simulations of binary fcc metallic alloys. As an example the alloying behaviour of Cu–Ag is studied using the molecular dynamics (MD) method. The MD algorithms that we use are based on the extended Hamiltonian formalism and the ordinary experimental conditions are simulated using the constant-pressure, constant temperature (NPT) (MD) method. The enthalpy of mixing values of the random Ag–Cu binary alloys are obtained as functions of concentration after 20 000 steps.     

Morphology and chemical state of PVP-protected Pt,Pt–Cu,and Pt–Ag nanoparticles prepared by alkaline polyol method

Well-dispersed, uniform monometallic Pt and bimetallic Pt–Cu, and Pt–Ag nanoparticles protected with PVP have been synthesized by a modified-protocol alkaline polyol method. The nanoparticles were characterized by various methods (TEM, XPS, and XRD) to elucidate the relationship between morphology and preparation variables. The average of monodispersed nanoparticles ranged between 4.1 and 4.9 nm. Core–shell structure was obtained in the case of bimetallic nanoparticles. The core of bimetallic nanoparticles was found to be rich in platinum, whereas the shell contained mostly copper or silver. The final structure of bimetallic nanoparticles was found to be determined by the morphology particles resulted in the first reduction step. Explanations are advanced on the light of experimental results.     

Electrostatic assembles and optical properties of Au–CdTe QDs and Ag/Au–CdTe QDs

Au–CdTe and Ag/Au–CdTe assembles were firstly investigated through the static interaction between positively charged cysteamine-stabilized CdTe quantum dots (QDs) and negatively charged Au or core/shell Ag/Au nano-particles (NCs). The CdTe QDs synthesized in aqueous solution were capped with cysteamine which endowed them positive charges on the surface. Both Au and Ag/Au NCs were prepared through reducing precursors with gallic acid obtained from the hydrolysis of natural plant poly-phenols and favored negative charges on the surface of NCs. The fluorescence spectra of CdTe QDs exhibited strong quenching with the increase of added Au or Ag/Au NCs. Railey resonance scattering spectra of Au or Ag/Au NCs increased firstly and decreased latter with the concentration of CdTe QDs, accompanied with the solution color changing from red to purple and colorless at last. Experimental results on the effects of gallic acid, chloroauric acid tetrahydrate and other reagents demonstrated the static interaction occurred between QDs and NCs. This finding reveals the possibilities to design and control optical process and electromagnetic coupling in hybrid structures.     

Structural and electronic properties of small bimetallic Ag–Cu clusters

The structural and electronic properties of small gas-phase Ag_mCu_n clusters with m+n=2–5 atoms are investigated using spin-polarized density functional theory. The LANL2DZ effective core potential and the corresponding basis set are employed while the performance of several exchange-correlation functionals is assessed. For a given cluster size all possible compositions are subject to optimization using a variety of initial structures. The geometry, binding energy, relative stability, ionization potential, electron affinity and HOMO-LUMO gap are reported for the lowest energy structure of every cluster size and composition. The results show that planar structures are favored, triangular for trimers, rhombic for tetramers and trapezoidal for pentamers. Moreover, for tetramers and pentamers we found that silver atoms demonstrate a clear tendency to occupy edge positions. The calculation of electronic properties indicates that although all exchange-correlation functionals predict the same trends, the choice of method is crucial concerning the final quantitative results.     

Optical properties of Au–Ag core–shell nanorods on glass and ITO substrates

Gold-silver core–shell nanorods were deposited on glass and ITO plates. SEM observations indicated that some of these nanorods were standing on the ITO plate. The extinction spectra of the plates were measured by varying the angles of incidence of p-polarized monitor light. Deconvolution of these spectra gave six bands in the visible region. The dependence of the peak intensities on the incident angles indicated that the bands at 390 and 420 nm originated from surface plasmon bands in the transverse direction of the nanorods.     

Concentration dependence of thermodynamic,transport and surface properties in Ag–Cu liquid alloys

Thermodynamic, transport and surface properties of Ag–Cu liquid alloys have been investigated on the basis of a simple statistical model. The free energy of mixing, heat of mixing and entropy of mixing have been computed to understand the thermodynamic properties of Ag–Cu alloys in liquid state at 1,423 K. The concentration–concentration fluctuations in the long wavelength limit and the chemical short range order parameter have been determined to comprehend the microscopic and structural information of the alloy. The viscosity and surface tension of the alloy have been evaluated to analyze the transport and surface properties. The theoretical analysis reveals that the energy parameter is temperature dependent, and that Ag–Cu liquid alloy is a weakly interacting-phase separating system.     

Investigation of ultra-thin and flexible Au–Ag–Au transparent conducting electrode

The performance of ultra-thin Au–Ag–Au tri-layer film deposited thermally over a flexible substrate is investigated using structural, optical, mechanical and electrical-transport measurements. The optimum total thickness of the tri-layer for high transparency and conductivity is determined to be around 8 nm using a theoretical model. The Au–Ag–Au tri-layer shows maximum transmittance (≅ 62%) at wavelength 500 nm. XRD pattern shows peak corresponding to (111) plane of Au and/or Ag. Sheet resistance (≅ 10.42 Ω/□) measured at 300 K using four probe technique is stable up to 150 °C. Hall effect measurements show high conductivity (1.34 × 10⁵ (Ω cm)⁻¹), carrier concentration (2.48 × 10²³/cm³), and mobility (3.4 cm²/Vs). Scotch tape test confirms good adhesion of the film onto PET substrate. Bending-twisting tests using an indigenous apparatus indicate high resistance-stability even after 50,000 cycles. These results imply the viability of Au–Ag–Au tri-layer film as a transparent conducting electrode worth exploring for optoelectronic applications.     

Au–Cu nanoparticles produced by laser ablation of mixtures of Au and Cu microparticles

In this study we investigate the possibility of producing alloy nanoparticles (NP) from mixtures of elemental microparticle (MP) powders using the laser ablation of microparticle (LAM) process. Mixtures of Au and Cu particles with a diameter of 1.5–2.0 m were fed in aerosol form into a laser ablation cell and ablated using a pulsed laser. The resulting NP were collected electrostatically and characterized using TEM. The NP were spherical and crystalline with a size that depended on the collection location but ranged from 2 to 15 nm. Using TEM/SAD, it was determined that the NP had a face-centered cubic (fcc) crystal structure and, with EDS, it was found that individual NP consisted of both Au and Cu. These experimental results confirm previous numerical models that suggested that it might be possible to form alloy NP from mixtures of elemental MP using the LAM process.     

Preparation of Cu–Ag core–shell particles with their anti-oxidation and antibacterial properties

Cu–Ag core–shell particles were fabricated from Cu particles and silver sulphate with the environmental-friendly TA (tartaric acid, C₄H₆O₆) as reducing and chelating agent in an aqueous system. The influences of [TA]/[Ag] and [Ag]/[Cu] molar ratios on the formation of Ag coatings on the Cu particles were investigated. The SEM images and SEM–EDS analyses showed that [TA]/[Ag] = 0.5 and [Ag]/[Cu] ≥0.2, the Cu particles were coated with uniform Ag nanoparticles. XRD analyses revealed that for these Cu–Ag particles heated at 250 °C, the oxidation of Cu was significantly reduced. Both anti-Staphylococcus aureus (Gram-positive) and anti-Escherichia coli (Gram-negative) characteristics of this Cu–Ag composite particles showed satisfactory antibacterial ability. The characteristics of the composite Cu–Ag particles were discussed in detail.     

Optimization of the properties of codoped single-domain Y–Ba–Cu–O bulk superconductors

The intrinsic effects of nanoscopic MnO₂ powders addition combined with Fe cation substitutions for copper sites on the microstructure and superconductive properties of YBa₂Cu₃O_7?δ (Y123) melt-solidified bulks have been investigated. On the one hand, an increase in Y₂BaCuO₅ (Y211) particle pushing, leading to an inhomogeneous bulk microstructure, is caused by increasing MnO₂ content due to increased net interfacial energy, Δσ₀; and, on the other hand, an addition of MnO₂ powders is effective in enhancing both the δT_c-type and δl-type pinning. It also shows that the Fe addition helps to optimize the high magnetic field performance and Y211 particle distribution in textured pellets. Further, this experiment suggests that a combination of the element substitution and the nanoscopic particle is a beneficial way to optimize the microstructure and superconductive properties of single-domain bulk superconductors.     

Influence of CuO and sintering temperature on the microstructure and magnetic properties of Mg–Cu–Zn ferrites

The synthesis of a series of Mg–Cu–Zn ferrites with the substitution of Cu for Mg has been obtained by solid-state reaction method. Microstuctural and structural analyses were carried out using a scanning electron microscope and X-ray diffraction (XRD), respectively. The lattice parameter is found to increase with increasing copper content. A remarkable densification is observed with the addition of Cu ions in the ferrites. Microstructural analyses indicate that CuO influences the microstructure of the ferrites by the formation of liquid phase during sintering. The grain size significantly increases with increasing copper content. Exaggerated grain growth is observed for the samples of x=0.25–0.35. The initial magnetic permeability (μ′) increases sharply with increasing concentration of Cu ions. This increase in μ′ is explained with the grain growth mechanism and enhanced densification of the ferrites. The resonance frequency of all the samples shifts toward the lower frequency as the permeability increases with Cu content. Sintering temperature T_s also affects the densification, grain growth and initial magnetic permeability of the samples.     

Surface tension estimation of high temperature melts of the binary alloys Ag–Au

Abstract

Surface tension calculation of the binary alloys Ag–Au at the temperature of 1381 K, where Ag and Au have similar electronic structures and their atomic radii are comparable, are carried out in this study using several equations over entire composition range of Au. Apparently, the deviations from ideality of the bulk solutions, such as activities of Ag and Au are small and the maximum excess Gibbs free energy of mixing of the liquid phase is for instance ?4500 J/mol at X_Au = 0.5. Besides, the results obtained in Ag–Au alloys that at a constant temperature the surface tension increases with increasing composition while the surface tension decreases as the temperature increases for entire composition range of Au. Although data about surface tension of the Ag–Au alloy are limited, it was possible to make a comparison for the calculated results for the surface tension in this study with the available experimental data. Taken together, the average standard error analysis that especially the improved Guggenheim model in the other models gives the best agreement along with the experimental results at temperature 1383 K although almost all models are mutually in agreement with the other one.     

Effect of addition of planetary milled Gd-211 on the microstructures and superconducting properties of air-processed single grain Gd–Ba–Cu–O/Ag bulk superconductors

Planetary milling technique has been a very promising way to obtain bulk superconductors with very high critical current density, J_c, albeit a detail characterisation of milled secondary phase precursor powders in particular has not been reported to date. Hence we report systematic studies of the effect of addition of planetary milled Gd₂BaCuO₅ (Gd-211) on the final microstructures and superconducting properties of air-processed Gd–Ba–Cu–O/Ag bulk samples. Average size of Gd-211 precursor particles, which were planetary milled with 1.0 mm ZrO₂ beads, has been observed to decrease significantly from 1.03 μm to 0.52 μm with increasing milling duration. Besides the size distribution of milled Gd-211 was narrow compared to that of the reference powder. A small amount of Zr was detected, however, in the milled Gd-211 powder by the inductively coupled plasma-optical emission spectroscopy (ICP-OES) and its content was increased with increasing milling period, which led to an inhomogeneous bulk microstructure. Significantly, the average size of Gd-211 particles milled for 45 min has been observed to decrease from 0.73 μm to 0.48 μm without severe contamination of Zr when the diameter of the beads were reduced from 1.0 mm to 0.3 mm. Trapped magnetic field of single grain Gd–Ba–Cu–O/Ag bulk sample with 32 mm in diameter prepared from almost Zr free Gd-211 fine particles recorded over 1.5 T at 77 K, which was almost 1.3 times greater than that of the reference sample. Nevertheless the repulsive force of both bulk samples showed around 57 N at a gap of zero between the sample surface and SmCo₅ permanent magnet.     

Ab initio study on the ground states,phase stability,and mechanical properties of the Au–Pt system

For the equilibrium immiscible Au–Pt system, ground states are studied based on the results of the cluster expansion method combined with ab initio calculations. The obtained results show that there is no stable phase for the Au–Pt system at 0 K. The further obtained enthalpies of formation for hypothetical crystalline L1₂, D0₁₉, D0₃ structured Au₃Pt and AuPt₃, as well as L1₀ structured AuPt compounds also have positive values. Moreover, elastic constants are predicted from ab initio for the first time for the metastable L1₂ Au₃Pt, AuPt₃ and L1₀ AuPt compound. Finally, there is an imaginary phonon appearing in the obtained phonon spectra, implying an internal instability of the positions of the nuclear coordinates of the L1₂Au₃Pt compound.     

Spin resonance transport properties of a single Au atom in S–Au–S junction and Au–Au–Au junction

The spin transport properties of S–Au–S junction and Au–Au–Au junction between Au nanowires are investigated with density functional theory and the non-equilibrium Green's function. We mainly focus on the spin resonance transport properties of the center Au atom. The breaking of chemical bonds between anchor atoms and center Au atom significantly influences their spin transmission characteristics. We find the 0.8 eV orbital energy shift between anchor S atoms and the center Au atom can well protect the spin state stored in the S–Au–S junction and efficiently extract its spin state to the current by spin resonance mechanism, while the spin interaction of itinerant electrons and the valence electron of the center Au atom in the Au–Au–Au junction can extract the current spin information into the center Au atom. Fermi energy drift and bias-dependent spin filtering properties of the Au–Au–Au junction may transform information between distance, bias,and electron spin. Those unique properties make them potential candidates for a logical nanocircuit.     

Study of magnetic properties of melt textured YBa2Cu3O7−δ with Pt,Ce and Ag dopants

Bulk YBa₂Cu₃O_7−δ samples, doped with PtO₂, Ag₂O, CeO₂ or with a starting mixture of nanosized Y₂O₃, have been prepared by the top seeded melt texturing process. Magnetic measurements have been performed on these samples using VSM and SQUID magnetometer. Critical current densities as a function of the applied magnetic field J_c(B), temperature and field dependent normalized relaxation rates S(T) and S(B), as well as E(J) relationships have been derived. The effects of different dopants on these results have been investigated.     

Ordering properties and interpretation of radiation damage IN Au–15 at.% Ag alloys

The equilibrium value of the electrical resistivity of Au–16.25 at.% Ag has been determined as a function of temperature. In addition, isochronal annealing of quenched Au–15 at.% Ag alloys has been studied by means of resistivity measurements. Both types of experiments indicate that in these alloys a decrease of the degree of order gives rise to an increase of the electrical resistivity. This result confirms the previous interpretation of the radiation damage and its recovery in low-temperature electron-irradiated Au–15 at.% Ag alloys in terms of the two-interstitial model.     

Effect of annealing temperature on the microstructure and optical–electrical properties of Cu–Al–O thin films

We have successfully prepared Cu–Al–O thin films on silicon (100) and quartz substrates by radio frequency (RF) magnetron sputtering method. The as-deposited Cu–Al–O film is amorphous in nature and post-annealing treatment in argon ambience results in crystallization of the films and the formation of CuAlO₂. The annealing temperature plays an important role in the surface morphology, phase constitution and preferred growth orientation of CuAlO₂ phase, thus affecting the properties of the film. The film annealed at 900 °C is mainly composed of CuAlO₂ phase and shows smooth surface morphology with well-defined grain boundaries, thus exhibiting the optimum optical–electrical properties with electrical resistivity being 79.7 Ω·cm at room temperature and optical transmittance being 80% in visible region. The direct optical band gaps of the films are found in the range of 3.3–3.8 eV depending on the annealing temperature.     

High temperature strain glass in Ti–Au and Ti–Pt based shape memory alloys

Strain glass is a frozen short-range strain ordered state found in shape memory alloys recently, which exhibits novel properties around the ideal glass transition temperature T₀. However, the T₀ of current strain glass systems is still very low, limiting their potential applications and experimental studies. In this paper, we reported two new strain glass systems with relatively high T₀. In Ti₅₀Au_50-xCr_x alloys, the strain glass appears at x = 25, and exhibits a T₀ of 251 K, while in Ti₅₀Pt_50-yFey alloys, the strain glass takes place at y = 30, and shows a T₀ of 272 K. Both of them are comparable with the highest T₀ value reported so far. Moreover, the phase diagrams of main strain glass systems in Ti-based alloys were summarized. It is found that the influence of the martensitic transformation temperature of the host alloy on the T₀ of the strain glass is limited. This work may help to design new strain glass systems with higher T₀ above ambient temperature.