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.     

Thermodynamics and surface properties of liquid Al–Ga and Al–Ge alloys

The surface properties of Al–Ga and Al–Ge liquid alloys have been theoretically investigated at a temperature of 1100 K and 1220 K respectively. For the Al–Ga system, the quasi chemical model for regular alloy and a model for phase segregating alloy systems were applied, while for the Al–Ge system the quasi chemical model for regular and compound forming binary alloys were applied. In the case of Al–Ga, the models for the regular alloys and that for the phase segregating alloys produced the same value of order energy and same values of thermodynamic and surface properties, while for the Al–Ge system, the model for the regular alloy reproduced better the thermodynamic properties of the alloy. The model for the compound forming systems showed a qualitative trend with the measured values of the thermodynamic properties of the Al–Ge alloy and suggests the presence of a weak complex of the form Al₂Ge₃. The surface concentrations for the alloys show that Ga manifests some level of surface segregation in Al–Ga liquid alloy while the surface concentration of Ge in Al–Ge liquid alloy showed a near Roultian behavior below 0.8 atomic fraction of Ge.     

Structural,electronic, optical and thermodynamic properties of NaxRb1−xH and NaxK1−xH alloys

A theoretical study of the structural, electronic, optical and thermodynamic properties of Na_xRb_1?xH and Na_xK_1?xH ternary alloys in NaCl phase has been carried out using the first-principles method. We modeled the alloys at some selected compositions with ordered structures described in terms of periodically repeated supercells. The dependences on the composition of the lattice constant, band gap, dielectric constant, refractive index, Debye temperature, mixing entropy and heat capacities were analyzed for x=0, 0.25, 0.50, 0.75 and 1. The lattice constants of Na_xRb_1?xH and Na_xK_1?xH exhibit a marginal deviation from Vegard's law. A strong deviation of the bulk modulus from linear concentration dependence was observed for both alloys. We found that the composition dependence of the energy band gap is highly non linear and the large bowing coefficient for Na_xRb_1?xH is sensitive to the composition. Using the approach of Zunger and co-workers, the microscopic origins of the gap bowing were detailed and explained. 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 is a support for those of the ternary alloys that we report for the first time.     

Theoretical investigations of the structural,electronic and optical properties of Hg1−xCdxTe alloys

The structural, electronic and optical properties of mercury cadmium telluride (Hg_1?xCd_xTe; x = 0.0, 0.25, 0.5, 0.75) alloys are studied using density functional theory within full-potential linearized augmented plane wave method. We used the local density approximation (LDA), generalized gradient approximation (GGA), hybrid potentials, the modified Becke–Johnson (LDA/GGA)-mjb and Hubbard-corrected functionals (GGA/LDA + U), for the exchange-correlation potential (E_ex). We found that LDA functional predicts better lattice constants than GGA functional, whereas, both functionals fail to predict the correct electronic structure. However, the hybrid functionals were more successful. For the case of HgTe binary alloy, the GGA + U functional predicted a semi-metallic behaviour with an inverted band gap of ?0.539 eV, which is closest to the experimental value (?0.30 eV). Ternary alloys, however, are found to be semiconductors with direct band gaps. For the x = 0.25 and 0.50, the best band gaps are found to be 0.39 and 0.81 eV using LDA-mbj functional, whereas, the GGA-mbj functional predicted the best band gap of 1.09 eV for Hg_0.25Cd_0.75Te alloy, which is in a very good agreement with the experimental value (1.061 eV). The optical properties of the alloys are obtained by calculating the dielectric function ?(ω). The peaks of the optical dielectric functions are consistent with the electronic gap energies of the alloys.     

Thermophysical properties of Cu–In–Sn liquid Pb-free alloys: viscosity and surface tension

The viscosity of a few Cu–In–Sn liquid alloys has been investigated by a number of geometric (Muggianu, Kohler, Toop) and physical thermodynamic models (Kozlov–Romanov–Petrov, Budai–Benko–Kaptay, Schick et al.) and GSM for the cross section (z/y = 1/3) in Pb-free liquid alloy Cu_x–In_y–Sn_z at 1073 K. Moreover, the surface tensions of the same liquid alloys have been investigated by a number of geometric models and the Butler model for the cross section Cu_x–In_y–Sn_z (z/(y + z) = 0, 0.1, 0.3, 0.5, 0.7, 0.9, 1) at the same temperature. The best agreement of the surface tensions was obtained in the Kohler model for x_Cu = 10 at % and the Butler model for x_Cu = 20 at % and x_Cu = 30 at.%, respectively. The best agreement among chosen geometric and physical models and experiment for these selected sections Cu₈₀In₁₅Sn₅, Cu₇₅In₁₅Sn₁₀, Cu₅₅In₇Sn₃₈, Cu₃₃In₅₀Sn₁₇ and Cu₂₆In₅₅Sn₁₉ at 1073 K was obtained for the Budai–Benkö–Kaptay model.     

Optical properties of Hg1−xCdxTe

Optical properties of Hg_1−xCd_xTe are summarized in this study. Based on Penn-like models, the Moss relation and the Wemple and DiDomenico approach, calculations of energy gap, plasmon energy, Fermi energy, oscillator strength and electronic polarizability have been made. Comparisons are made with the data available in the literature. Details of the dependency of the properties on composition are presented.     

FP-LMTO method to calculate the structural,thermodynamic and optoelectronic properties of SixGe1−xC alloys

The structural and electronic properties of the ternary Si_xGe_1?xC alloys have been calculated using the full-potential linear muffin-tin-orbital (FP-LMTO) method based on density functional theory within both local density approximation (LDA) and generalised gradient approximation (GGA). The calculated equilibrium lattice constants and bulk moduli are compared with previous results. The concentration dependence of the electronic band structure and the direct and indirect band gaps are investigated. Using the approach of Zunger and co-workers, the microscopic origins of the band gap bowing are investigated also. Moreover, the refractive index and the optical dielectric constant for Si_xGe_1?xC are studied. The thermodynamic stability of the alloys of interest is investigated by means of the miscibility. This is the first quantitative theoretical prediction to investigate the effective masses, optical and thermodynamic properties for Si_xGe_1?xC alloy, and still awaits experimental confirmations.     

STM study of In nanostructures formation on Ge（001） surface at different coverages and temperatures

Different In/Ge（001） nanostructures have been obtained by annealing the samples at 320℃ with different coverages of In. Annealing a sample with a critical coverage of 2.1 monolayer of In, different In/Ge（001） nanostructures can be obtained at different temperatures. It is found that thermal annealing treatments first make In atoms form elongated Ge{103}-faceted In-clusters, which will grow wider and longer with increasing temperature, and finally cover the surface completely.     

Density functional calculations of Pb1−xCaxSySe1−y alloys lattice matched to different substrates

Density functional calculations are performed to study the structural and electronic properties of technologically important Pb_1?xCa_xS_ySe_1?y quaternary alloys. The calculations are based on the total-energy calculations within the full-potential augmented plane-wave (FP-LAPW) method. For exchange-correlation energy and corresponding potential, the generalized gradient approximation (GGA) by Perdew–Burke–Ernzerhof (PBE) and Engel–Vosko (EVGGA) have been used. We investigated the effect of composition on lattice constant, bulk modulus and band gap for pseudobinary as well as for quaternary alloys, which showed non-linear dependence on the composition x and y. The presented contour maps of energy band gap and lattice constants versus concentrations could be useful for designing new structures with the desired optical properties. In addition, the energy band gap and natural band offset of simple cubic Pb_1?xCa_xS_ySe_1?y quaternary alloys lattice matched to PbS and SrS substrates are investigated. The obtained results show that the quaternary alloys of interest could be appropriate materials for designing heterostructures with desired optical and interfacial properties.     

Electrophysical properties of Pb1−xGdxTe

The solid solution system PbTe-GdTe has been investigated. Polycrystalline samples have been formed by the direct synthesis method. Metallographie and X-ray diffractometric analysis was performed. The microhardness was investigated and the Hall coefficient was measured over the temperature range 77–300 K. The experimental results show the donor action of the Gd and that the samples are single phase.     

Investigation of the structural and electrical properties of air-annealed ruthenium thin films on 6H–SiC at different temperatures

Ruthenium (Ru) Schottky contacts and thin films on n-type 6H–SiC were fabricated and characterised by physical and electrical methods. The characterisation was done after annealing the samples in air at various temperatures. Rutherford backscattering spectroscopy (RBS) analysis of the thin films indicated the oxidation of Ru after annealing at a temperature of 400 °C, and interdiffusion of Ru and Si at the Ru–6H–SiC interface at 500 °C. XRD analysis of the thin films indicated the formation of RuO₂ and RuSi in Ru–6H–SiC after annealing at a temperature of 600 °C. The formation of the oxide was also corroborated by Raman spectroscopy. The ideality factor of the Schottky barrier diodes (SBD) was seen to generally decrease with annealing temperature. The series resistance increased astronomically after annealing at 700 °C, which was an indication that the SBD had broken down. The failure mechanism of the SBD is attributed to deep inter-diffusions of Ru and Si at the Ru–6H–SiC interface as evidenced by the RBS of the thin films.     

Photoconductivity and electrical properties of epitaxial Pb1 − xCdxSe films

Photosensitive monocrystalline films Pb_{1 − x}Cd_xSe (x⩽ 0.03) of low carrier concentration (n = 0.3 ÷ 4 × 10¹⁷ cm⁻³ have been grown by hot wall epitaxy method on cleaved (111)BaF₂ or (100)KCl substrates.Photoconductive thresholds determined by spectral response measurements (at temperatures 4.2, 77 and 300 K) were in good agreement with the fundamental absorption edges and showed a large increase in the energy gap E_g with Cd content. Photoconductivity in the impurity range (hv < E_g) was observed.The temperature dependence of the Hall coefficient and the mobility between 4.2 and 300 K have been studied. Temperature freeze out of the free carriers was observed.Discussion of the carrier scattering mechanisms and impurity photoconductivity phenomena is presented.     

Optical and electrical properties of flash-evaporated Pb1−xHgxSe films

Results of optical and electrical properties of flash-evaporated Pb_1−xHg_xSe films, in the composition range 0.07 ⩽ x ⩽ 0.93, show that the alloy films are formed by alloying of PbSe and HgSe. The optical band gaps of films grown on substrates at 25 and 100°C decrease linearly from 0.20 to 0.09 eV and from 0.15 to 0.065 eV, respectively, as the Hg concentration in the films is increased from 0.07 to 0.93. Activation energy values, as obtained from conductivity measurements, suggest that between 225 and 400 K the conduction results mainly from thermally-generated charge carriers, whereas at the lower temperatures (<225 K) impurity conduction dominates. Irreversible changes in the properties of the films are observed at > 400 K.     

Structural,optical and transport properties of PbxHg1−xTe alloys

It has been shown that the plasma frequency for polycrystalline PbxHg_1−xTe samples with x = 0.93 and x = 0.85 decreases unexpectedly compared with that of pure high-quality PbTe. At the same time the free-carrier concentration is lower than for the high-quality single-crystal samples of pure PbTe treated in the literature.     

Structural and electronic properties of GaN x As1−x alloys

The structural and electronic properties of cubic GaN _x As_1−x with N-concentration varying between 0.0 and 1.0 with step of 0.25 were investigated using the full potential–linearized augmented plane wave (FP-LAPW) method. We have used the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange and correlation potential. In addition the Engel-Vosko generalized gradient approximation (EVGGA) was used for the band-structure calculations. The structural properties of the binary and ternary alloys were investigated. The electronic band structure, total and partial density of states as well as the electron charge density were determined for both the binary and their related ternary alloys. The energy gap of the alloys decreases when we move from x=0.0 to 0.25; then it increases by a factor of about 1.8 when we move from 0.25 to 0.5, 0.75 and 1.0 using EVGGA. For both LDA and GGA moving from x=0.0 to 0.25 causes the band gap to close, showing the metallic nature of the GaN_0.25As_0.75 alloy. When the composition of N moves through x=0.25, 0.5, 0.75 and 1, the band gap increases.     

Negative Ca− and Ba− ions of large radius on the surface and in the volume of liquid helium

Negative Ca⁻ and Ba⁻ ions of large radii on the surface of and in bulk liquid helium have been studied. Our results indicate that these ions are adsorbed on the helium surface. Ions on free liquid helium surfaces have not been studied previously because it was thought impossible to confine them on the surface. Ca⁻ and Ba⁻ ions have very low binding energies, therefore, like electrons, they form a bubble of large radius in bulk helium, whose energy is higher than on the surface. The behavior of ions on the surface exhibits a number of previously unknown features owing to their large masses and strong localization in the horizontal plane. Even in the absence of confining electric field, a hole is formed under an ion due to the polarization attraction between the liquid helium and the charged ion. This hole formation reduces the ion mobility by several orders of magnitude and increases its effective mass severalfold. The critical density of electrons and ions is approximately the same on the surfaces of thin and thick helium films. Zh. éksp. Teor. Fiz. 115, 593–604 (February 1999)     

The transport and magnetic properties of La–Pb–Mg–Mn–O manganites at low temperatures

The structure, transport properties and the magnetoresistance behavior in the temperature interval 77–400 K of the perovskite-like lanthanum manganites La_0.6Pb_0.4−xMg_x+yMnO₃ (x=0, 0.1, 0.2 and y=0, 0.2) were investigated. Polycrystalline bulk samples were prepared by sol–gel self-combustion and subsequent heat treatment at 1000 °C for different times, 40, 80, 160 and 320 min. All manganites exhibit a peak in the resistivity around 200–250 K, below the ferromagnetic ordering temperature (320–330 K). An isotropic and negative magnetoresistance has been observed in all compounds. Magnetoresistance MR exhibits a peak in the temperature range 130–150 K, below SC–metal transition temperature. Magnitude of MR at the peaks was nearly 27% in the magnetic field of 2 T. At room temperature, a magnetoresistance of 9.5% for La_0.6Pb_0.2Mg_0.2MnO₃ composition was obtained. Longer heat treatment time enhanced the magnetorezistive properties.