Interplay of microstructural features in Cr1−xAlxN and Cr1−x−yAlxSiyN nanocomposite coatings deposited by cathodic arc evaporation

The interplay between the deposition geometry, the chemical and phase composition, the crystallite size, the lattice strain and the direction and the degree of the preferred orientation of crystallites was investigated in the Cr_1−xAl_xN and Cr_1−x−yAl_xSi_yN nanocrystalline coatings and nanocomposites, which were deposited in cathodic arc evaporation process at different positions of substrates in the deposition apparatus. The different positions of the substrates affected primarily the distance between the samples and the cathodes and consequently the chemical and phase composition of the coatings, the crystallite size, the lattice strain and the preferred orientation of crystallites. In the Cr_1−xAl_xN coatings, the dominating cubic crystallites were preferentially oriented with their 〈111〉 direction perpendicular to the sample surface; this out-of-plane preferred orientation of crystallites was accompanied by a strong in-plane texture. In the Cr_1−x−yAl_xSi_yN coatings, a strong inclination of the {111} texture from the normal direction and a decay of the in-plane preferred orientation were observed in cubic crystallites with increasing silicon (and aluminium) contents.     

Structural, electronic, optical and thermodynamic properties of SrxCa1−xO, BaxSr1−xO and BaxCa1−xO alloys

The structural, electronic, optical and thermodynamic properties of Sr_xCa_1−xO, Ba_xSr_1−xO and Ba_xCa_1−xO ternary alloys in NaCl phase were studied using pseudo-potential plane-wave method within the density functional theory. We modeled the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. The dependence of the lattice parameters, band gaps, dielectric constants, refractive indices, Debye temperatures, mixing entropies and heat capacities on the composition x were analyzed for x = 0, 0.25, 0.50, 0.75 and 1. The lattice constant for Sr_xCa_1−xO and Ba_xSr_1−xO exhibits a marginal deviation from the Vegard's law, while the Ba_xCa_1−xO lattice constant exhibits an appreciable upward bowing. A strong deviation of the bulk modulus from linear concentration dependence was observed for the three alloys. The microscopic origins of the gap bowing were detailed and explained. The composition dependence of the dielectric constant and refractive index was studied using different models. The thermodynamic stability of these alloys was investigated by calculating the phase diagram. The thermal effect on some macroscopic properties was investigated using the quasi-harmonic Debye model. There is a good agreement between our results and the available experimental data for the binary compounds which may be a support for the results of the ternary alloys reported here for the first time.     

Hydrothermal synthesis of superconductors Ba1−xKxBiO3 and double perovskites Ba1−xKxBi1−yNayO3

Superconductors Ba_1−xK_xBiO₃ and body-centered double perovskites Ba_1−xK_xBi_1−yNa_yO₃ have been selectively synthesized by a facile hydrothermal route. The appropriate ratio and adding sequence of initial reagents, alkalinity, reaction temperature and time are the critical factors that influence the crystal growth of the compounds. The purity and homogeneity of the crystals were detected by the ICP, SEM, EDX and TEM studies. Magnetic measurements show that the superconducting transition temperatures T_C of Ba_1−xK_xBiO₃ decrease from 22 K (for x = 0.35) to 8 K (for x = 0.55) with increasing the K doping level.     

Luminescence studies of Ba1−xMg2−y(PO4)2:xEu, yMn phosphor

The phosphors BaMg₂(PO₄)₂ doped with Eu²⁺ and Mn²⁺ solely or doubly were prepared by solid state reaction, and their luminescent properties were also investigated. Under the excitation of 322 nm, it has been observed a broad blue emission band centered at 417 nm and a red emission band centered at about 665 nm, resulting from Eu²⁺ and Mn²⁺, respectively. Resonance-type energy transfers from Eu²⁺ to Mn²⁺ were discovered by directly overlapping the emission spectra of Eu²⁺ and the excitation spectra of Mn²⁺. According to the changes of relative intensities of Eu²⁺ and Mn²⁺ emission, efficiencies of energy transfer were calculated. Based on the principle of energy transfer, the relative intensities of blue and red emission could be tuned by adjusting the contents of Eu²⁺ and Mn²⁺.     

Synthesis and thermoelectric properties of the PbSe1−xTex alloys

The PbSe_1−xTe_x alloys with x = 0.2, 0.3, 0.5, 0.85 and 1.0 were prepared by induction melting, ball milling and spark plasma sintering techniques. The thermoelectric properties of the samples were investigated. The XRD analysis indicated that all samples are NaCl-type structure solid solutions Pb(Se,Te) containing nanograins. Increasing Te content resulted in increasing the lattice parameter a. The thermoelectric measurements show that all samples are n-type semiconductors in temperature range from 300 K to 673 K. The electrical resistivity of the doped sample is much smaller than that of pure PbSe, but comparable to that of PbTe. The absolute Seebeck coefficients for the doped sample PbSe_1−xTe_x with x = 0.2, 0.3 and 0.5 range from 150 μV/K at 300 K to 250 μV/K at 673 K, which is much larger than that of pure PbSe (66-138 μV/K), but smaller than that of PbTe (230-310 μV/K) in the same experimental conditions. The thermal conductivity for the doped sample PbSe_1−xTe_x with x = 0.2, 0.3 and 0.5 range from 0.95 to 0.66 W/m K, which is much smaller than that of pure PbSe (2.1-1.3 W/m K) or PbTe (1.4-1.1 W/m K). As a result, the figure of merit for the doped sample can be enhanced. The maximum dimensionless figure of merit ZT of 1.15 was obtained in the sample PbTe_0.5Se_0.5 at 573 K, more than 50% higher than that of pure PbTe prepared in the same condition.     

Electrochemical corrosion characteristics of ZrNi5−xCox alloys

The electrochemical corrosion behaviour of a series of ZrNi_5−xCo_x alloys with x=0-4 has been tested using potentiokinetic polarisation technique. The polarisation curves were measured in deaerated 0.5 M sulphate solutions with pH=0.2-7 and in strong alkaline solution of KOH (pH=15). It is shown that the presence of greater amounts of Co in the alloy (x?2) worsens the passivating properties of the alloy in acidified sulphate solutions. On the other hand, in strong alkaline solutions, both low- and high-cobalt alloys undergo stable passivation. The degree of Ni substitution by Co in the alloys does not generally affect the shape of cathodic polarisation curves.     

Heat capacity of Ce1−xLaxCu4Al Kondo alloys

The temperature dependence of the specific heat C_p(T), for Ce_1−xLa_xCu₄Al alloys has been studied. The specific heat has been analyzed considering the electronic, phonon and Schottky contributions. In comparison to CeCu₄Al, the substitution of Ce by La reduces the electronic specific heat coefficient γ values. At low temperatures γ value depends strongly on the temperature range used for the extrapolation and on the magnetic field. The scheme of the energy levels created by the crystal electric field (CEF) splitting has been determined from the Schottky anomaly. The values obtained for the energy of the levels are similar for all the compositions.     

Structural, optical and electromagnetic properties of Bi1−xHoxFeO3 multiferroic materials

Bi_1−xHo_xFeO₃ (x = 0.00, 0.05, 0.10, 0.15 and 0.20) polycrystalline ceramics were synthesized by a solid-state reaction and their structural, absorption, Raman scattering, impedance and magnetic properties were investigated. The substitution of rare earth Ho for Bi was found to decrease the impurity phase in BiFeO₃ ceramics. There appears an anomalous change in the lattice constants, optical band gap as well as the impedance spectroscopy and magnetization of samples at x = 0.10, suggesting a limit of dissolubility of Ho doped ions in BiFeO₃. Additionally, the Raman measurement performed for the lattice dynamics study of Bi_1−xHo_xFeO₃ samples reveals a band centered at around 1000-1300 cm⁻¹ which is associated with the resonant enhancement of two-phonon Raman scattering in the multiferroic Bi_1−xHo_xFeO₃ samples. Ho-doped BiFeO₃ also showed a ferromagnetic-like behavior with M_r = 1070 × 10⁻⁴ and M_s = 1.60 emu/g for optimum content x = 0.10, which is similar to the solid solution system of BiFeO₃.     

Nanoindentation characteristics of Zr69.5Al7.5 − xGaxCu12Ni11 glasses and their nanocomposites

This work deals with the indentation behavior of Zr_69.5Al_7.5 − xGa_xCu₁₂Ni₁₁ (x = 0, 1.5, 7.5 at.%) alloys. A comparison between their nanohardness and reduced elastic modulus values of the as-synthesized glassy phase with their nanocomposites has been made. The indentation characteristics of a novel Ga substituted glass composition corresponding to x = 7.5 have shown significant improvement in regard to hardness and elastic modulus. The evidence of pile up has been observed in case of as-synthesized glassy ribbons. The load (P) versus depth (h) curves for as-synthesized melt-spun ribbons displayed the presence of displacement burst, which are known as pop-ins. The amount of energy per unit volume required for the shear band formation in glassy state has been estimated based on the pop-ins observed in P-h curve. This seems to decrease with Ga addition. Based on transmission electron microscopic observations of indented glassy specimen, the possibility of nanocrystallization has been ruled out.     

Bismuth-containing semiconductors: Linear and nonlinear optical susceptibilities of GaAs1−xBix alloys

Using all electron full potential - linearized augmented plane wave (FP-LAPW) method the linear and nonlinear optical susceptibilities of cubic GaAs_1−xBi_x alloys with x varying between 0.25 and 0.75 with increment of 0.25 are investigated. We have applied the generalized gradient approximation (GGA) for the exchange and correlation potential. In addition the Engel-Vosko generalized gradient approximation (EVGGA) was used. The reflectivity, refractivity, absorption coefficient and the loss function of these ternary alloys were investigated. The absorption coefficient shows that GaAs_0.25Bi_0.75 possess the highest coefficient among the investigated alloys which supports our previous observation that the band gap decreases substantially with increasing Bi content and the materials with very small energy band gap possess the highest absorption coefficient. The investigation of the linear and nonlinear optical susceptibilities of GaAs_1−xBi_x shows a strong band gap reduction as commonly found experimentally.     

Morphological, structural, and mechanical characterizations of InGaN thin films deposited by MOCVD

Presented in this study are surface roughness, crystalline structure, and nanomechanical properties of InGaN thin films deposited under various growth temperatures, obtained by means of X-ray diffraction (XRD), atomic force microscopy (AFM), and nanoindentation techniques. The InGaN thin films with different In contents were deposited on sapphire substrates through a metal-organic chemical-vapor deposition (MOCVD) system. Changes in mechanical properties for InGaN thin films are discussed in conjunction with deposition temperature, surface morphology and crystalline structure. The XRD measurements showed that there was no phase separation of In as the In composition went from 25 at.% to 34 at.%. Moreover, both XRD and AFM showed larger grain and surface roughness in In_0.25Ga_0.75N thin films. Nanoindentation results indicate that hardness and Young's modulus both decreased as the indentation depth increased. The contact stress–strain relationships were also analyzed.     

First principles study of structural, electronic and magnetic properties of Mg1−xMnxTe alloys

Density functional FP-LAPW + lo calculations have been performed to study the structural, electronic and magnetic properties of Mg_1−xMn_xTe for compositional parameter x = 0.25, 0.50, 0.75 and 1. Our calculations reveal the occurrence of ferromagnetism in these compounds in which the transition-metal atom is ordered in a periodical way thereby interacting directly with the host atoms. Results extracted from electronic band structure and density of states (DOS) of these alloys show the existence of direct energy band gap for both majority- and minority-spin cases, while the total energy calculations confirm the stability of ferromagnetic state as compared to anti-ferromagnetic state. The total magnetic moment for Mg_1−xMn_xTe for each composition is found to be approximately 5 μ_B, which indicates that the addition of Mn content does not affect the hole carrier concentration of the perfect MgTe compound. Moreover, the s-d exchange constant (N₀α) and p-d exchange constant (N₀β) are also calculated which are in accordance with a typical magneto-optical experiment. The estimated spin-exchange splitting energies originated by Mn 3d states energies, i.e. Δ_X(s-d) and Δ_X(p-d), show that the effective potential for minority-spin is more attractive than that of the majority-spin. Also, the p-d hybridization is found to cause the reduction of local magnetic moment of Mn and produce small local magnetic moments on the nonmagnetic Mg and Te sites.     

Temperature-dependent photoluminescence and contactless electroreflectance characterization of a ZnxCd1−xSe/Znx′Cdy′Mg1−x′−y′Se asymmetric coupled quantum well structure

Temperature-dependent photoluminescence (PL) and contactless electroreflectance (CER) were used to characterize a Zn_xCd_1−xSe/Zn_x′Cd_y′Mg_{1−x′−y′}Se asymmetric coupled quantum well (ACQW) structure in the range of 10-300 K. The PL peak position yielded information of the fundamental excitonic recombinations. A detailed analysis of the CER spectra led to the identification of various interband transitions. The intersubband transitions were then estimated and found to be in a good agreement with the previous report of Fourier-transform infrared absorption measurements. At low temperature, the PL spectra of the sample showed an asymmetric behavior with an exponential tail at the lower-energy side and were attributed to the localized excitonic recombinations due to potential fluctuations. Detailed study of the temperature dependence of the excitonic transition energies indicated that the main influence of temperature on the quantized transitions is through the temperature dependence of the band gap of the constituent material in the well.     

High temperature thermoelectric properties and energy transfer devices of Ca3Co4−xAgxO9 and Ca1−ySmyMnO3

The high temperature oxide thermoelectric materials of p-type Ca₃Co_4−xAg_xO₉ (denoted as p-Co349/Ag_x) and n-type Ca_1−ySm_yMnO₃ (denoted as n-Mn113/Sm_y) were prepared by the self-ignition method combined with a sintering technique. The influence of doping Ag and Sm on the thermoelectric properties of the corresponding materials was evaluated. The figures of merit, ZT, for the p-Co349/Ag_0.2 and n-Mn113/Sm_0.02 materials reached maxima of 0.20 and 0.15 at 973 K, respectively. The performances of thermoelectric devices constructed with the p- and n-type pairs were evaluated in terms of the maximum output power (P_max) and manufacturing factor. The P_max and volume power density for the four-leg devices reached 36.8 mW and 81.9 mW cm⁻³ at ΔT of 523 K, respectively.     

Superconductors of SmFe1−xCoxAsO synthesized by mechanical alloying

The SmFe_1−xCo_xAsO (x = 0 − 0.25) superconductors were synthesized by mechanical alloying (MA) and rapid sintering method with Co atoms doped into FeAs layers to replace the Fe sites. The phase purity and superconducting properties of the samples were characterized by X-ray diffraction, electrical resistivity, magnetic susceptibility and Hall coefficient. All the samples belong to the tetragonal ZrCuSiAs structure type with the grain size in 1-3 μm. The superconducting critical temperature T_c of SmFe_0.9Co_0.1AsO was 12.5 K, and the structure/SDW transition was suppressed by Co doping. The negative Hall coefficient of SmFe_0.9Co_0.1AsO indicated the electron conduction in the sample. The charge carrier density is about 2 × 10²⁰ cm⁻³ at the temperature lower than 150 K, larger than that of SmFeAsO.     

Microscopic origin of demixing in Ge20SexTe80−x alloys

The structure of Ge₂₀Se_xTe_80−x (x = 5, 10, 15, 20) glasses has been investigated by X-ray and neutron diffraction as well as Ge and Se K-edge extended X-ray absorption fine structure (EXAFS) measurements. Experimental datasets have been fitted simultaneously by the reverse Monte Carlo simulation technique. It has been found that all components obey the 8-N rule. Se binds preferentially to Ge. At x = 20, experimental data can be fitted without Se-Te bonding, but Se-Se bonds appear, and the Te-Te coordination number starts to increase. These observations show that though Se and Te are completely miscible in the liquid and in the solid phases the presence of Ge induces nanoscale phase separation.     

Structural properties of ZrxCu90−xAl10 metallic glasses investigated by molecular dynamics simulations

In this work, we employed classical molecular dynamics simulations to study Zr_xCu_90−xAl₁₀ metallic glasses with a wide metallic compositions ranging from 20% to 70%. Radial distribution functions were used to determine interactions between like and unlike bonds and the corresponding interatomic distances. The results showed evidence of short-range order (SRO) in Cu-Al and Al-Zr pairs. The average interatomic distance of the Cu-Al bond was observed to be shortened by 6% in all the systems studied. Analysis of coordination numbers (CNs) indicated that the total CN is nearly invariant in these systems. Finally, common neighbor analysis was conducted to determine icosahedral ordering. The result revealed that the addition of a low Al concentration to Zr-Cu alloys exhibits more prominent icosahedral ordering, except at the Zr-rich end.     

Solvothermal synthesis of Hg1−xCdxTe nanostructures—Their structural and optical properties

This article describes a facile, low-cost, solution-phase approach to the large-scale preparation of Hg_1−xCd_xTe nanostructures of different shapes such as nanorods, quantum dots, hexagonal cubes of different sizes and different compositions at a growth temperature of 180 °C using an air stable Te source by solvothermal technique. The XRD spectrum shows that the crystals are cubic in their basic structure and reveals the variation in lattice constant as a function of composition. The size and morphology of the products were examined by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The formation of irregular shaped particles and few nano-rods in the present synthesis is attributed to the cetyl trimethylammonium bromide (CTAB). The room temperature FTIR absorption and PL studies for a compositon of x = 0.8 gives a band gap of 1.1 eV and a broad emission in NIR region (0.5-0.9 eV) with all bands attributed to surface defects.     

Growth and characterization of chemical bath deposited Cd1−xZnxS thin films

Cd_1−xZn_xS (0 ≤ x ≤ 1) thin films have been deposited by chemical bath deposition method on glass substrates from aqueous solution containing cadmium acetate, zinc acetate and thiourea at 80 ± 5 °C and after annealed at 350 °C. The structural, morphological, compositional and optical properties of the deposited Cd_1−xZn_xS thin films have been studied by X-ray diffractometer, scanning electron microscopy (SEM), energy dispersive X-ray analysis (EDX), photoluminescence (PL) and UV-vis spectrophotometer, respectively. X-ray diffraction analysis shows that for x < 0.8, the crystal structure of Cd_1−xZn_xS thin films was hexagonal structure. For x > 0.6, however, the Cd_1−xZn_xS films were grown with cubic structure. Annealing the samples at 350 °C in air for 45 min resulted in increase in intensity as well as a shift towards lower scattering angles. The parameters such as crystallite size, strain, dislocation density and texture coefficient are calculated from X-ray diffraction studies. SEM studies reveal the formation of Cd_1−xZn_xS films with uniformly distributed grains over the entire surface of the substrate. The EDX analysis shows the content of atomic percentage. Optical method was used to determine the band gap of the films. The photoluminescence spectra of films have been studied and the results are discussed.