Ab initio study of AlCu2M (M = Sc,Ti and Cr) ternary compounds under pressures

The structural, electronic and elastic properties of the AlCu₂M (M = Sc, Ti and Cr) compounds in the pressure range of 0–100 GPa was investigated based on density functional theory. The calculated lattice parameters of the AlCu₂M compounds at zero pressure and zero temperature are in very good agreement with the existing experimental data. The bulk modulus, shear modulus and Young’s modulus increases with the increase of pressure, which indicates that higher materials hardness may be obtained when increasing pressures. The bulk modulus and Young’s modulus of AlCu₂Cr is the greatest under pressure. The shear modulus of AlCu₂Ti is the highest above 30 GPa, while that of the AlCu₂Sc is the strongest below 30 GPa. The calculated B/G values at zero and higher pressure indicated that they are ductile materials. The electronic densities of states and bonding charge densities have been discussed in details, revealing these compounds exhibit half-metallic behavior. In addition, the pressure dependences of Debye temperatures of AlCu₂M compounds have also been calculated. The results indicate that Debye temperatures increase with increasing pressure.     

First-principles calculations of mechanical and thermodynamic properties of YAlO3

First-principles calculations are performed to investigate the crystal structure, electronic properties, the elastic properties, hardness and thermodynamic properties of YAlO₃. The calculated ground-state quantities such as lattice parameter, bulk modulus and its pressure derivative, the band structure and densities of states were in favorable agreement with previous works and the existing experimental data. The elastic constants C_ij, the aggregate elastic moduli (B, G, E), the Poisson’s ratio, and the elastic anisotropy have been investigated. YAlO₃ exhibits a slight elastic anisotropy according to the universal elastic anisotropy index A^U = 0.24. The estimated hardness for YAlO₃ is consistent with the experimental value, and Al–O bond in AlO₆ octahedra plays an important role in the high hardness. The Y–O bonds in YO₁₂ polyhedra exhibit different characteristic. Using the quasi-harmonic Debye model considering the phonon effects, the temperature and pressure dependencies of bulk modulus, heat capacity and thermal expansion coefficient are investigated systematically in the ranges of 0–20 GPa and 0–1300 K.     

First-principles investigations on structural,elastic and electronic properties of SnO2 under pressure

We investigate the structural, elastic, and electronic properties of rutile-type SnO₂ by plane-wave pseudopotential density functional theory method. The lattice constants, bulk modulus and its pressure derivative are all calculated. These properties at equilibrium phase are well consistent with the available experimental and theoretical data. Especially, we study the pressure dependence of elastic properties such as the elastic constants, elastic anisotropy, aggregate acoustic velocities and elastic Debye temperature Θ. It is concluded that this structure becomes more ductile with increasing pressure up to 28 GPa. Moreover, our compressional and shear wave velocities V_P = 7.02 km/s and V_S = 3.84 km/s, as well as elastic Debye temperature Θ = 563 K at 0 GPa compare favorably with the experimental values. The pressure dependences of band structures, energy gap and density of states are also investigated.     

First-principles calculations of the structural and elastic properties of OsSi2 at high pressure

We investigated the pressure dependence of the structural and elastic properties of OsSi₂ in the range 0–60 GPa using first-principles calculations based on density functional theory. Calculations were performed within the local density approximation as well as the generalized gradient approximation to the exchange correlation potential. The calculated lattice constants and atomic fractional coordinates are in good agreement with previous experimental results. The pressure dependence of nine independent elastic constants, c₁₁, c₂₂, c₃₃, c₄₄, c₅₅, c₆₆, c₁₂, c₁₃, and c₂₃, of orthorhombic OsSi₂ has been evaluated. The isotropic bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, elastic anisotropy, and Debye temperature of polycrystalline OsSi₂ under pressure are also presented.     

Nucleation and crystallization behaviors of nano-crystalline lithium–mica glass–ceramic prepared via sol–gel method

The paper investigates the effects of nucleation and crystallization treatments on nano-crystalline lithium–mica glass–ceramics, taking the composition LiMg₃AlSi_3(1+x)O_10+6xF₂ (x = 0.5) and 8 mass% MgF₂ synthesized by sol–gel technique. Here, X-ray diffraction, thermal analysis and transmission electron microscopy were used to assess the structural evolutions of as-synthesized nano-crystalline lithium–mica glass–ceramics. It was found that MgF₂ crystals perform as nuclei centers for the mica crystallization hence; a large quantity of mica crystallites obtained following the nucleation process at 400 °C for 12 h. For both the un-nucleated and nucleated samples, the crystallization activation energy was measured as 400.2 and 229.6 kJ mol^?1, respectively. Consequently, the calculated Avrami exponents demonstrated that the growth mechanism of mica crystallites, while applying appropriate nucleation treatment, changes from needle-like to three-dimensional growth.     

Nanocomposite protective coatings based on Ti–N–Cr/Ni–Cr–B–Si–Fe,their structure and properties

The first results of manufacturing and investigations of a new type of nanocomposite protective coatings are presented. They were manufactured using a combination of two technologies: plasma-detonation coating deposition with the help of plasma jets and thin coating vacuum-arc deposition. We investigated structure, morphology, physical and mechanical properties of the coatings of 80–90 μm thickness, as well as defined the hardness, elastic Young modulus and their corrosion resistance in different media. Grain dimensions of the nanocomposite coatings on Ti–N–Cr base varied from 2.8 to 4 nm. The following phases and compounds formed as a result of plasma interaction with the thick coating surface were found in the coatings: Ti–N–Cr (200), (220), γ-Ni₃–Fe, a hexagonal Cr₂–Ti, Fe₃–Ni, (Fe, Ni)N and the following Ti–Ni compounds: Ti₂Ni, Ni₃Ti, Ni₄Ti, etc. We also found that the nanocomposite coating microhardness increased to H = 31.6 ± 1.1 GPa. The Young elastic modulus was determined to be E = 319 ± 27 GPa – it was derived from the loading–unloading curves. The protective coating demonstrated the increased corrosion resistance in acidic and alkaline media in comparison with that of the stainless steel substrate.     

Dependence of pressure on elastic,electronic and optical properties of CeO2 and ThO2: A first principles study

The phase transformation of CeO₂ and ThO₂ from fluorite to cotunnite-type structure under pressure is predicted within the density functional theory implemented with the GGA-PW91 method, the pressure induced structural phase transition occurs at 28.9 GPa for CeO₂ and 29.8 GPa for ThO₂. These values are in excellent agreement with the experimentally measured data. The elastic, electronic and optical properties at normal as well as for high-pressure phase have been calculated, particular attention is devoted to the cotunnite phase. Further, the dependence of the elastic constants, the bulk modulus B, the energy band gaps and the dielectric function on the applied pressure are presented.     

Effects of Si addition on microstructure and mechanical properties of Mg–8Gd–4Y–Nd–Zr alloy

Effects of Si addition (1.0 wt.%) on microstructure and mechanical properties of Mg–8Gd–4Y–Nd–Zr alloy have been investigated using scanning electron microscopy (SEM) equipped with energy dispersive spectrum (EDS), X-ray diffraction (XRD), hardness measurements and tensile testing. The results indicated that the addition of Si led to the formation of Mg₂Si and (RE + Si)-rich particles, which enhanced the Young’s modulus of the alloy by 7 GPa while decreased the yield strength and ultimate strength by 10 MPa and 31 MPa, respectively. The tensile properties of the Mg–8Gd–4Y–Nd–Zr–Si alloy are as follows: Young’s modulus E = 51 GPa, yield strength σ_0.2 = 347 MPa, ultimate strength σ_b = 392 MPa and elongation δ = 2.7%. The increase in Young’s modulus was attributed to the formation of particles with high Young’s modulus, while the decrease in strength was ascribed to the decrease in volume fraction of metastable β′ precipitates caused by the consumption of rare earth atoms due to the formation of the rare earth containing particles.     

Structural,elastic, and lattice dynamical properties of Germanium diiodide (GeI2)

To investigate the structural, elastic, and lattice dynamical properties of the germanium diiodide, we have performed the first-principles calculations by using the local density approximation method based on density-functional theory. Some basic physical parameters such as lattice constant, bulk modulus and its first derivatives, elastic constants, shear modulus, Young’s modulus, and Poisson’s ratio are calculated. The phonon dispersion curves, electronic band-structures, and total and partial density of states have also been calculated for ground state C6 phase of GeI₂. Our results show that this structure has got 1.72 eV direct band gap. Our secondary results on the temperature-dependent behavior of thermodynamical properties such as entropy, heat capacity, internal energy, and free energy are also presented for the same compounds. The obtained results are in good agreement with the available experimental and other theoretical data.     

FP-LAPW study of the structural,elastic and thermodynamic properties of spinel oxides ZnX2O4 (X = Al,Ga, In)

We have performed density functional self-consistent calculations based on the full-potential augmented plane wave plus local orbital method with the local density approximation to investigate the structural, elastic and thermal properties of three spinel oxides: ZnAl₂O₄, ZnGa₂O₄ and ZnIn₂O₄. The computed ground state structural parameters, i.e. lattice constant, free internal parameter, bulk modulus and its pressure derivative, are in good agreement with the available theoretical an experimental works. Single and polycrystalline elastic parameters and their pressure dependence are calculated and compared with the previous theoretical results. Thermal and pressure effects on some macroscopic properties of ZnAl₂O₄, ZnGa₂O₄ and ZnIn₂O₄ are predicted using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have computed the variations of the lattice constant, bulk modulus, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–30 GPa and 0–1600 K.     

Synthesis and photoluminescence properties of Eu2+-doped Ca2AlSi3O2N5 green phosphors

Novel Eu²⁺-doped Ca₂AlSi₃O₂N₅ phosphors with a general formula of Eu_xCa_2?xAlSi₃O₂N₅ were successfully prepared via a solid-state reaction method under a nitrogen atmosphere. The produced phosphors were effectively excited by UV–vis light in the wavelength range between 250 and 400 nm, and featured an intense green emission band which peaked at about 500 nm. The emission spectra featured a red-shift over increasing Eu²⁺ content and the temperature of heat treatment. The maximum intensity of emission was obtained for x = 0.014 and heat treatment at 1450 °C. The photoluminescence properties of the produced Ca₂AlSi₃O₂N₅:Eu²⁺ phosphors qualify them for consideration in potential use as green phosphors in UVLED-based white LED.     

Zr–Si biomaterials with high strength and low elastic modulus

In order to develop new biomaterials for hard tissue replacements (HTR), the Zr–8.8Si–xNb (x = 0.0, 0.3, 0.6 and 0.9) alloys with required properties were designed and prepared for the first time. Experimental results show that these alloys can provide excellent mechanical compatibility for the special demands for substitution of human bones. The highest compression strength of the alloys is 1189.30 MPa, while the highest yield strength of alloys is 850.25 MPa. The elastic energy is determined to be 5.001–12.01 MJ/m³, and the Young’s modulus is in the range of 25.08–29.63 GPa. The composition of high strength and low elastic modulus of Zr–8.8Si–xNb alloys offer potential advantages for biomedical applications.     

Ultrasonic study and physical properties of some borate glasses

The structure of the glass system (75−x)B₂O₃–xBi₂O₃–25Li₂O, where x=5, 10, 15, and 20 mol% was investigated by using pulse-echo technique. Elastic properties of the glass system have been calculated together with Poisson’s ratio and Debye temperature from the measured densities as well as longitudinal and shear ultrasonic velocities at room temperature. Ultrasonic velocity measurements were taken at 4 MHz. Estimated parameters based on Makishima–Mackenzie theory and bond compression model were calculated in order to analyse the experimental elastic moduli. Addition effect of Bi₂O₃ on the elastic moduli was investigated in terms of the number of network bonds and the mean cross-link density of the glass systems. The average atomic ring size of the network was also calculated and it was found that it depends on the concentration of the modifiers. Composition dependence of the elastic moduli and Poisson’s ratio from one hand and the trend of both the ring diameter and the packing density from the other hand showed structural change at x=15 mol%.     

Elastic properties of Ca5−xAxNb2TiO12 (A = Mg,Zn) microwave ceramics

Microwave dielectrics in Ca_5−xA_xNb₂TiO₁₂ (A = Mg, Zn) system have been prepared for different values of x by conventional solid-state ceramic route. The elastic properties of the ceramics were investigated as a function of composition by ultrasonic techniques. X-ray diffraction studies revealed that the ceramics form phase pure compounds for 0 ≤ x ≤ 1 and form mixture phases beyond x = 1. The elastic properties were strongly affected by structural transformations. Magnesium-based compositions have better elastic properties compared with zinc-based system.     

Effects of pressure on the elasticity and stability of zircon (ZrSiO4): First-principle investigations

We investigate the effects of pressure on the elasticity of zircon using the Local Density Approximation (LDA) within the density functional theory. Our LDA calculations predict the elastic constants (C_ij) with positive pressure derivatives, except C₆₆ whose pressure derivatives are nearly zero, showing small positive to negative departures with increasing pressure. We calculated Young’s moduli, E₁ and E₃ along the crystallographic axes a and c, respectively. At low pressures (<4 GPa) E₁ < E₃, but the relation reverses at pressures >4 GPa, implying a directional change of axial stiffness of zircon crystals. Our LDA calculated Hill’s average bulk (B) and shear (G) moduli show contrasting variations with pressure. B is more sensitive to pressure with positive derivatives varying from 2.25 to 5.63, as compared to much lower pressure derivatives (0.4) of G, which drops to negative values (?0.404) at pressures >7 GPa, and then take up positive values (1.3). The zircon to reidite phase transition, involving “bond switching mechanisms” [1] increases the magnitudes of both B and G, but shows relatively weak effects on their pressure derivatives. This study shows the effects of pressure on the degrees of shear and directional bulk modulus anisotropy of zircon. We also calculated its Debye temperature (708 K) from the elastic wave velocities, which fairly agrees to the available experimental data. Our study predicts that increasing pressure widens the electronic band gap of zircon, implying its greater insulation property at high pressures.     

First principles study of structural,electronic and elastic properties of lutatium mono-pnictides

The structural, electronic, elastic and thermal properties of two lutatium mono-pnictides (LuAs and LuSb) have been studied using the density functional theory within the generalized gradient approximation. The calculations indicate that there is a structural phase transition from their ambient NaCl – (B₁) to CsCl – (B₂) structure at 56.7 and 25.2 GPa along with the volume collapse percentage of 3% and 5%, respectively. Structural parameters like lattice constant (a₀), bulk modulus (B) and pressure derivative of the bulk modulus (B′) are presented. The calculated band structures indicate that B₁ and B₂ phase of these compounds are metallic. We have calculated the second order elastic constants for these compounds. We also compare the ground state (a₀ and B) and high pressure phase transition (P_t) properties for three members of lanthanide series.     

X-ray powder diffraction,vibration and thermal studies of [A0.92(NH4)0.08]2TeCl4Br2 with A = Cs,Rb: Influence of mixed cationic and anionic substitutions

The crystal structures of [A_0.92(NH₄)_0.08]₂TeCl₄Br₂ with A = Cs, Rb have been determined using X-ray powder diffraction techniques. The two compounds crystallize in the tetragonal space group P4/mnc, with the unit cell parameters: a = 7.452(1) Å, c = 10.544(3) Å, Z = 2 and a = 7.315(2) Å, c = 10.354(4) Å, Z = 2 in the presence of Cs and Rb, respectively. These two compounds have an antifluorite-type arrangement of NH₄⁺/Rb⁺/Cs⁺ and octahedral TeCl₄Br₂^2? anions. The stability of these structure is by ionic and hydrogen bonding contacts: A?Cl, A?Br and N–H?Cl, N–H?Br. The different vibrational modes of these powders were analysed by FTIR and Raman spectroscopic studies. A DTA/TGA experiment reveals one endothermic peak at 780 K implicating the decomposition of the sample. At low temperature, one endothermic peak in thermal behavior is detected at around 213 K by DSC experiment. This transition was confirmed by dielectric measurements.     

High-rate pulsed reactive magnetron sputtering of oxide nanocomposite coatings

The article reports on the oxide nanocomposite coatings reactively sputtered by a pulsed dual magnetron and is divided into two parts. The first part briefly describes main problems in the reactive sputtering of oxides, i.e. low deposition rate a_D and arcing at the target surface and then focuses on the discharge of the dual magnetron. The ways how a_D can be increased and arcing eliminated are shown. The second part is devoted to transparent oxide coatings. Two types of oxide coatings are described in detail: (1) Si–Zr–O coatings containing ≤5 at.% of Zr and (2) Zr–Al–O coatings with Zr/Al > 1. It is shown that (a) Si–Zr–O coatings exhibit high thermal stability up to 1500 °C, almost 100% optical transparency and can be deposited with very high a_D ≈ 800 nm/min from a molten magnetron target and (b) Zr–Al–O coatings with relatively high hardness H ≈ 18–19 GPa, low effective Young’s modulus E¹ satisfying the ratio H/E¹ > 0.1 are highly elastic (the elastic recovery W_e > 70%) and exhibit an enhanced resistance to cracking. The last finding is of key importance for development of new hard coatings with enhanced toughness.     

Structural,thermal, spectroscopic and magnetic studies of the (C2N2H10)0.5[FexV1−x(HPO3)2] (x = 0.26, 0.52, 0.74) solid solution

The (C₂N₂H₁₀)_0.5[Fe_xV_1−x(HPO₃)₂] (x = 0.26, 0.52 0.74) compounds have been obtained by mild solvothermal conditions in the form of micro-crystalline powder with brown color. The crystal structures were refined by X-ray powder diffraction data using the Rietveld method. The compounds crystallize in the monoclinic system, space group P2/c with the unit-cell parameters, a = 9.262(5) Å, b = 8.823(5) Å, c = 9.714(6) Å, β = 120.84(3)°; a = 9.245(1) Å, b = 8.823(1) Å, c = 9.698(1)Å, β = 120.80(1)° and, a = 9.254(4)Å, b = 8.822(4)Å, c = 9.702(4)Å, β = 120.73(3)° for (C₂N₂H₁₀)_0.5[Fe_0.26V_0.74 (HPO₃)₂] (1), (C₂N₂H₁₀)_0.5[Fe_0.52V_0.48(HPO₃)₂] (2), and (C₂N₂H₁₀)_0.5[Fe_0.74V_0.26(HPO₃)₂] (3). The compounds show an open crystalline structure with three-dimensional character, whose formula for the anionic inorganic skeleton is [M(HPO₃)₂]²⁻. The inorganic framework is formed by [MO₆] octahedra inter-connected by phosphite groups. The structure of the compounds exhibits channels extended along the [1 0 0] and [0 0 1] directions and the ethylendiammonium cations are located inside these channels, linked through hydrogen bonds and ionic interactions. The infrared spectra show the bands corresponding to the stretching (P–H) vibration of the phosphite group and the band corresponding to the deformation mode of the ethylendiammonium cation, δ(NH₃⁺). The thermal and thermodiffractometric behavior show that the compounds are stable up to approximately 300 °C, at higher temperatures the decomposition of the crystal structure by calcination of the organic cation starts. The diffuse reflectance spectra show bands of the V³⁺ ion (d²), and a band of the Fe³⁺ ion (d⁵), in a slightly distorted octahedral symmetry. The values of the Dq and Racah parameters (B and C) have been calculated for the V(III) cation. Magnetic measurements were performed on a powdered sample from 5 to 300 K at magnetic fields 1000, 500 and 100 G, in the ZFC and FC modes. At the magnetic field of 1000 G antiferromagnetic interactions were observed, but at 100 G have been detected higher values of the χ_m in the FC mode than those observed in the ZFC one, indicating the existence of a dominant ferromagnetic component at low temperature. The magnetization measurements show hystheresis loops at 5 K, with values of the remanent magnetization and coercive field of 1.91 emu/mol and 23 Gauss for (1), 25 emu/mol and 300 Gauss for (2), and 3 emu/mol and 50 Gauss for the compound (3).     

Optical constants and crystal chemical parameters of Sc2W3O12

The refractive indices of Sc₂W₃O₁₂, measured at wavelengths of 435.8–643.8 nm, were used to calculate n_a = 1.7331, n_b = 1.7510, n_c = 1.7586 at λ = 589.3 nm and n_∞ values at λ = ∞ from a one-term Sellmeier equation. Mean refractive indices, 〈n_D〉, and mean dispersion values, 〈A〉, are, respectively, 1.7475 and 110 × 10^?16 m². Total electronic polarizabilities, α_obs, were calculated from n_∞ and the Lorenz–Lorentz equation. The unusually large difference between the observed polarizability of 28.415 Å³ and the calculated total polarizability α_T of 26.74 Å³ (Δ = +6.3%) is attributed to (1) a large M–O–W angle, and (2) a high degree of W 5d–O 2p and Sc nd–O 2p hybridization, where n signifies unspecified Sc d orbitals.