Search results for: structural and elastic properties

Authors: M. Madigoe, R. Modiba

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High alloyed beta (β) phase-stabilized titanium alloys are known to have a low elastic modulus comparable to that of the human bone (≈30 GPa). The β phase in titanium alloys exhibits an elastic Young’s modulus of about 60-80 GPa, which is nearly half that of α-phase (100-120 GPa). In this work, a theoretical investigation of structural stability and thermodynamic stability, as well as the elastic properties of a quaternary Ti-Nb-Ta-Zr alloy, will be presented with an attempt to lower Young’s modulus. The structural stability and elastic properties of the alloy were evaluated using the first-principles approach within the density functional theory (DFT) framework implemented in the CASTEP code. The elastic properties include bulk modulus B, elastic Young’s modulus E, shear modulus cʹ and Poisson’s ratio v. Thermodynamic stability, as well as the fraction of β phase in the alloy, was evaluated using the Thermo-Calc software package. Thermodynamic properties such as Gibbs free energy (Δ?⁰?) and enthalpy of formation will be presented in addition to phase proportion diagrams. The stoichiometric compositions of the alloy is Ti-Nbx-Ta5-Zr5 (x = 5, 10, 20, 30, 40 at.%). An optimum alloy composition must satisfy the Born stability criteria and also possess low elastic Young’s modulus. In addition, the alloy must be thermodynamically stable, i.e., Δ?⁰? < 0.

Keywords: elastic modulus, phase proportion diagram, thermo-calc, titanium alloys

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Authors: Abdennour Benmakhlouf, Abdelouahab Bentabet

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In this paper, we investigated the athermal pressure behavior of the structural and elastic properties of scheelite BaWO4 phase up to 7 GPa using the ab initio pseudo-potential method. The calculated lattice parameters pressure relation have been compared with the experimental values and found to be in good agreement with these results. Moreover, we present for the first time the investigation of the elastic properties of this compound using the density functional perturbation theory (DFPT). It is shown that this phase is mechanically stable up to 7 GPa after analyzing the calculated elastic constants. Other relevant quantities such as bulk modulus, pressure derivative of bulk modulus, shear modulus; Young’s modulus, Poisson’s ratio, anisotropy factors, Debye temperature and sound velocity have been calculated. The obtained results, which are reported for the first time to the best of the author’s knowledge, can facilitate assessment of possible applications of the title material.

Keywords: pseudo-potential method, pressure, structural and elastic properties, scheelite BaWO4 phase

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Authors: I. Benkaddour, Y. Benkaddour, A. Benk Addour

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The structural, elastic, Thermal, electronic, and magnetic properties of intermetallic RMn₂Ge₂ (R= Ca, Y, Nd) are investigated by density functional theory (DFT), using the full potential –linearised augmented plane wave method (FP-LAPW). In this approach, the local-density approximation (LDA) is used for the exchange-correlation (XC) potential. The equilibrium lattice constant and magnetic moment agree well with the experiment. The density of states shows that these phases are conductors, with contribution predominantly from the R and Mn d states. We have determined the elastic constants C₁₁, C₁₂, C₁₃, C₄₄, C₃₃, andC₆₆ at ambient conditions in, which have not been established neither experimentally nor theoretically. Thermal properties, including the relative expansion coefficients and the heat capacity, have been estimated using a quasi-harmonic Debye model.

Keywords: RMn₂Ge₂, intermetallic, first-principles, density of states, mechanical properties

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present a theoretical study of the structural, elastic and thermodynamic properties of the zinc-blende AlBi for a wide temperature range. The simulation calculation is performed in the framework of the molecular dynamics method using the three-body Tersoff potential which reproduces provide, with reasonable accuracy, the lattice constants and elastic constants. Our results for the lattice constant, the bulk modulus and cohesive energy are in good agreement with other theoretical available works. Other thermodynamic properties such as the specific heat and the lattice thermal expansion can also be predicted. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: aluminium compounds, molecular dynamics simulations, interatomic potential, thermodynamic properties, structural phase transition

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Authors: Namrata Yaduvanshi, Shilpa Kapoor, Pooja Pawar, Sadhna Singh

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In the present paper, we have investigated the high-pressure structural phase transition and elastic properties of cerium mononitride. We studied theoretically the structural properties of this compound (CeN) by using the Improved Interaction Potential Model (IIPM) approach. This compound exhibits first order crystallographic phase transition from NaCl (B1) to tetragonal (BCT) phase at 37 GPa. The phase transition pressures and associated volume collapse obtained from present potential model (IIPM) show a good agreement with available theoretical data.

Keywords: phase transition, volume collapse, elastic constants, three body interaction

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β, are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function, have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap

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Authors: L. Foudia, K. Haddadi, M. Reffas

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First principles study of structural, elastic, electronic and optical properties of the monoclinic perovskite type ScRhO₃ has been reported using the pseudo-potential plane wave method within the local density approximation. The calculated lattice parameters, including the lattice constants and angle β are in excellent agreement with the available experimental data, which proving the reliability of the chosen theoretical approach. Pressure dependence up to 20 GPa of the single crystal and polycrystalline elastic constants has been investigated in details using the strain-stress approach. The mechanical stability, ductility, average elastic wave velocity, Debye temperature and elastic anisotropy were also assessed. Electronic band structure and density of states (DOS) demonstrated its semiconducting nature showing a direct band gap of 1.38 eV. Furthermore, several optical properties, such as absorption coefficient, reflectivity, refractive index, dielectric function, optical conductivity and electron energy loss function have been calculated for radiation up to 40 eV.

Keywords: ab-initio, perovskite, DFT, band gap.

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Authors: T. Zergoug, S. E. H. Abaidia, A. Nedjar, M. Y. Mokeddem

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Physical properties of uranium di-nitride (UN2) were investigated in detail using first principles calculations based on density functional theory. To treat the strong correlation effects caused by 5f Uranium valence electrons, on-site Coulomb interaction correction via the Hubbard-like term, U (DFT+U) was employed. The UN2 structural, mechanical and thermodynamic properties were calculated within DFT and Various U of DFT+U approach. The Perdew–Burke–Ernzerhof (PBE.5.2) version of the generalized gradient approximation (GGA) is used to describe the exchange-correlation with the projector-augmented wave (PAW) pseudo potentials. A comparative study shows that results are improved by using the Hubbard formalism for a certain U value correction like the structural parameter. For some physical properties the variation versus Hubbard U is strong like Young modulus but for others it is weakly noticeable such as the density of state (DOS) or bulk modulus. We noticed also that up from U=7.5 eV, elastic results become not conform to the cubic cell elastic criteria since the C44 values turn out to be negative.

Keywords: uranium diNitride, UN2, DFT+U, elastic properties

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Authors: M. Khalfa, H. Khachai, F. Chiker, K. Bougherara, R. Khenata, G. Murtaza, M. Harmel

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A theoretical study of structural, elastic, electronic and thermodynamic properties of Fe2VX, (with X = Al and Ga), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbitals method. For exchange and correlation potential we used both generalized-gradient approximation (GGA) and local-density approximation (LDA). Our calculated ground state properties like as lattice constants, bulk modulus and elastic constants appear more accurate when we employed the GGA rather than the LDA approximation, and these results agree very well with the available experimental and theoretical data. Further, prediction of the thermal effects on some macroscopic properties of Fe2VAl and Fe2VGa are given in this paper using the quasi-harmonic Debye model in which the lattice vibrations are taken into account. We have obtained successfully the variations of the primitive cell volume, volume expansion coefficient, heat capacities and Debye temperature with pressure and temperature in the ranges of 0–40 GPa and 0–1500 K.

Keywords: full Heusler, FP-LAPW, electronic properties, thermal properties

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Authors: H. Krarcha

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The structural, elastic, vibrational and thermal properties of AHfO3 compounds with the cubic perovskites structure have been investigated, by employing a first principles method, using the plane wave pseudo potential calculations (PP-PW), based on the density functional theory (DFT), within the local density approximation (LDA). The optimized lattice parameters, independent elastic constants (C11, C12 and C44), bulk modulus (B), compressibility (b), shear modulus (G), Young’s modulus (Y ), Poisson’s ratio (n), Lame´’s coefficients (m, l), as well as band structure, density of states and electron density distributions are obtained and analyzed in comparison with the available theoretical and experimental data. For the first time the numerical estimates of elastic parameters of the polycrystalline AHfO3 ceramics (in framework of the VoigteReusseHill approximation) are performed. The quasi-harmonic Debye model, by means of total energy versus volume calculations obtained with the FP-LAPW method, is applied to study the thermal and vibrational effects. Predicted temperature and pressure effects on the structural parameters, thermal expansions, heat capacities, and Debye temperatures are determined from the non-equilibrium Gibbs functions.

Keywords: Hafnium, elastic propreties, first principles calculation, perovskite

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Authors: Ammar Benamrani

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This work investigates the equation of state parameters, elastic constants, and several other physical properties of (B2-type) Yttrium-Copper (YCu) rare earth intermetallic compound using the projected augmented wave (PAW) pseudopotentials method as implemented in the Quantum Espresso code. Using both the local density approximation (LDA) and the generalized gradient approximation (GGA), the finding of this research on the lattice parameter of YCu intermetallic compound agree very well with the experimental ones. The obtained results of the elastic constants and the Debye temperature are also in general in good agreement compared to the theoretical ones reported previously in literature. Furthermore, several thermodynamic properties of YCu intermetallic compound have been studied using quasi-harmonic approximations (QHA). The calculated data on the thermodynamic properties shows that the free energy and both isothermal and adiabatic bulk moduli decrease gradually with increasing of the temperature, while all other thermodynamic quantities increase with the temperature.

Keywords: Yttrium-Copper intermetallic compound, thermo_pw package, elastic constants, thermodynamic properties

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Authors: Kadda Amara, Mohammed Elkeurti, Mostefa Zemouli, Yassine Benallou

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In this work, we present a study of the structural, elastic and electronic properties of the cubic antiperovskites XNMg3 (X=P, As, Sb and Bi) using the full-potential augmented plane wave plus local orbital (FP-LAPW+lo) within the Generalized Gradient Approximation based on PBEsol, Perdew 2008 functional. We determined the lattice parameters, the bulk modulus B and their pressure derivative B'. In addition, the elastic properties such as elastic constants (C11, C12 and C44), the shear modulus G, the Young modulus E, the Poisson's ratio ν and the B/G ratio are also given. For the band structure, density of states and charge density the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: XNMg3 compounds, GGA-PBEsol, TB-mBJ, elastic properties, electronic properties

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Authors: M. Zemouli, K. Amara, M. Elkeurti, Y. Benallou

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We present the molecular dynamic simulations results of the structural and dynamical properties of the zinc-blende GaBi over a wide range of temperature (300-1000) K. Our simulation where performed in the framework of the three-body Tersoff potential, which accurately reproduces the lattice constants and elastic constants of the GaBi. A good agreement was found between our calculated results and the available theoretical data of the lattice constant, the bulk modulus and the cohesive energy. Our study allows us to predict the thermodynamic properties such as the specific heat and the lattice thermal expansion. In addition, this method allows us to check its ability to predict the phase transition of this compound. In particular, the transition pressure to the rock-salt phase is calculated and the results are compared with other available works.

Keywords: Gallium compounds, molecular dynamics simulations, interatomic potential thermodynamic properties, structural phase transition

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Authors: N. Lebga, Kh. Bouamama, K. Kassali

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We report first-principles calculation results on the structural and elastic properties of ZnS x Se1−x alloy for which we employed the virtual crystal approximation provided with the ABINIT program. The calculations done using density functional theory within the local density approximation and employing the virtual-crystal approximation, we made a comparative study between the numerical results obtained from ab-initio calculation using ABINIT or Wien2k within the Density Functional Theory framework with either Local Density Approximation or Generalized Gradient approximation and the pseudo-potential plane-wave method with the Hartwigzen Goedecker Hutter scheme potentials. It is found that the lattice parameter, the phase transition pressure, and the elastic constants (and their derivative with respect to the pressure) follow a quadratic law in x. The variation of the elastic constants is also numerically studied and the phase transformations are discussed in relation to the mechanical stability criteria.

Keywords: density functional theory, elastic properties, ZnS, ZnSe,

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Authors: M. Guler, E. Guler

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We report some elastic parameters of cubic fluorite type neptunium dioxide (NpO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other relevant elastic parameters were also calculated during research. After calculations, we have compared our results with the available theoretical data. Our results agree well with the previous theoretical findings of the considered quantities of NpO2.

Keywords: NpO2, elastic properties, bulk modulus, mechanical properties

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Authors: E. Güler, M. Güler

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We report some elastic quantities of cubic fluorite type plutonium dioxide (PuO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic quantities were calculated during present research. After present calculations, we have compared our results with the existing theoretical data of literature. Our results are consistent with previous theoretical findings of the considered parameters of PuO2.

Keywords: PuO2, elastic properties, bulk modulus, mechanical properties

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Authors: N. Benkhettoua, Y. Barkata

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We present first-principles studies of structural and thermodynamic properties of MnNi According to the calculated total energies, by using an all-electron full-potential linear muffin–tin orbital method (FP-LMTO) within LDA and the quasi-harmonic Debye model implemented in the Gibbs program is used for the temperature effect on structural and calorific properties.

Keywords: magnetic materials, structural properties, thermodynamic properties, metallurgical and materials engineering

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Authors: Tayeb Chihi, Messaoud Fatmi

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We present calculations of the structural, elastic and electronic properties of nonferrous Ti, Zr, and Hf pure metals in both parent and martensite phases in bcc and hcp structures respectively. They are based on the generalized gradient approximation (GGA) within the density functional theory (DFT). The shear modulus, Young's modulus and Poisson's ratio for Ti, Zr, and Hf metals have were calculated and compared with the corresponding experimental values. Using elastic constants obtained from calculations GGA, the bulk modulus along the crystallographic axes of single crystals was calculated. This is in good agreement with experiment for Ti and Zr, whereas the hcp structure for Hf is a prediction. At zero temperature and zero pressure, the bcc crystal structure is found to be mechanically unstable for Ti, Zr, and Hf. In our calculations the hcp structures is correctly found to be stable at the equilibrium volume. In the electronic density of states (DOS), the smaller n(EF) is, the more stable the compound is. Therefore, in agreement with the results obtained from the total energy minimum.

Keywords: Ti, Zr, Hf, pure metals, transformation, energy

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Authors: Y. Benallou, K. Amara, O. Arbouche

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In this paper, we report a density functional study of the structural, electronic and elastic properties of the ordered phases of SrxPb1-xS ternary semiconductor alloys namely rocksalt compounds: PbS and SrS and the rocksalt-based compounds: SrPb3S4, SrPbS2, and Sr3PbS4. These First-principles calculations have been performed using the full potential linearized augmented plane wave method (FP-LAPW) within the Generalized Gradient Approximation developed by Perdew–Burke–Ernzerhor for solids (PBEsol). The calculated structural parameters like the lattice parameters, the bulk modulus B and their pressure derivative B' are in reasonable agreement with the available experimental and theoretical data. In addition, the elastic properties such as elastic constants (C11, C12, and C44), the shear modulus G, the Young modulus E, the Poisson’s ratio ν and the B/G ratio are also given. For the electronic properties calculations, the exchange and correlation effects were treated by the Tran-Blaha modified Becke-Johnson (TB-mBJ) potential to prevent the shortcoming of the underestimation of the energy gaps in both LDA and GGA approximations. The obtained results are compared to available experimental data and to other theoretical calculations.

Keywords: SrxPb1-xS, GGA-PBEsol+TB-MBJ, density functional, Perdew–Burke–Ernzerhor, FP-LAPW

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Authors: E. Güler, M. Güler

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We present some elastic parameters of cubic fluorite type uranium dioxide (UO2) with a recent EAM type interatomic potential through geometry optimization calculations. Typical cubic elastic constants, bulk modulus, shear modulus, young modulus and other related elastic parameters were calculated during research. After calculations, we compared our results not only with the available theoretical data but also with previous experimental results. Our results are consistent with experiments and compare well the former theoretical results of the considered parameters of UO2.

Keywords: UO2, elastic constants, bulk modulus, mechanical properties

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Authors: M. A. Ghebouli, A. Bouhemadou, H. Choutri, L. Louaila

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Some physical properties of the cubic perovskites CsXF3 (X = Sr, Ca, and Hg) have been investigated using pseudopotential plane–wave (PP-PW) method based on the density functional theory (DFT). The calculated lattice constants within GGA (PBE) and LDA (CA-PZ) agree reasonably with the available experiment data. The elastic constants and their pressure derivatives are predicted using the static finite strain technique. We derived the bulk and shear moduli, Young’s modulus, Poisson’s ratio and Lamé’s constants for ideal polycrystalline aggregates. The analysis of B/G ratio indicates that CsXF3 (X = Ca, Sr, and Hg) are ductile materials. The thermal effect on the volume, bulk modulus, heat capacities CV, CP, and Debye temperature was predicted.

Keywords: perovskite, PP-PW method, elastic constants, electronic band structure

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Authors: L. Achou, A. Doghmane

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Elastic performances, as an essential property of nanowires (NWs), play a significant role in the design and fabrication of modern nanodevices. In this paper, our interest is focused on ZnO NWs to investigate wire diameter (D_wire ≤ 400 nm) effects on elastic properties. The plotted data reveal that a strong size dependence of the elastic constants exists when the wire diameter is smaller than ~ 100 nm. For larger diameters (D_wire > 100 nm), these ones approach their corresponding bulk values. To enrich this study, we make use of the scanning acoustic microscopy simulation technique. The calculation methodology consists of several steps: determination of longitudinal and transverse wave velocities, calculation of refection coefficients, calculation of acoustic signatures and Rayleigh velocity determination. Quantitatively, it was found that changes in ZnO diameters over the ranges 1 nm ≤ D_wire ≤ 100 nm lead to similar exponential variations, for all elastic parameters, of the from: A = a + b exp(-D_wire/c) where a, b, and c are characteristic constants of a given parameter. The developed relation can be used to predict elastic properties of such NW by just knowing its diameter and vice versa.

Keywords: elastic properties, nanowires, semiconductors, theoretical model, ZnO

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Authors: A. Hakem, Y. Bouafia

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Characterization of materials used for various mechanical components is of great importance in their design. Several studies were conducted by various authors in order to improve their physical and/or chemical properties in general and mechanical or metallurgical properties in particular. The foundry alloy AlSi7Zn3Cu2Mg is one of the main components constituting the various mechanisms for the implementation of applications and various industrial projects. Obtaining a reliable product is not an easy task; several results proposed by different authors show sometimes results that can contradictory. Due to their high mechanical characteristics, these alloys are widely used in engineering. Silicon improves casting properties and magnesium allows heat treatment. It is thus possible to obtain various degrees of hardening and therefore interesting compromise between tensile strength and yield strength, on one hand, and elongation, on the other hand. These mechanical characteristics can be further enhanced by a series of mechanical treatments or heat treatments. Their light weight coupled with high mechanical characteristics, aluminum alloys are very much used in cars and aircraft industry. The present study is focused on the influence of heat treatments which cause significant micro structural changes, usually hardening by variation of annealing temperatures by increments of 10°C and 20°C on the evolution of the main elastic characteristics, the resistance, the ductility and the structural characteristics of AlSi7Zn3Cu2Mg foundry alloy cast in sand by gravity. These elastic properties are determined in three directions for each specimen of dimensions 200x150x20 mm³ by the ultrasonic method based on acoustic or elastic waves. The hardness, the micro hardness and the structural characteristics are evaluated by a non-destructive method. The aim of this work is to study the hardening ability of AlSi7Zn3Cu2Mg alloy by considering ten states. To improve the mechanical properties obtained with the raw casting, one should use heat treatment for structural hardening; the addition of magnesium is necessary to increase the sensitivity to this specific heat treatment: Treatment followed by homogenization which generates a diffusion of atoms in a substitution solid solution inside a hardening furnace at 500°C during 8h, followed immediately by quenching in water at room temperature 20 to 25°C, then an ageing process for 17h at room temperature and at different annealing temperature (150, 160, 170, 180, 190, 240, 200, 220 and 240°C) for 20h in an annealing oven. The specimens were allowed to cool inside the oven.

Keywords: aluminum, foundry alloy, magnesium, mechanical characteristics, silicon

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Authors: Arber Sejdiji, Jan Schmitz-Huebsch, Christian Mittelstedt

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Due to its use in a broad range of temperatures, the prediction of elastic properties of fiber composite materials under thermal load is significant. Especially the transversal stiffness dominates the potential of use for fiber-reinforced composites (FRC). A numerical study on the influence of thermal stress on transversal stiffness of fiber-reinforced composites is presented. In the numerical study, a representative volume element (RVE) is used to estimate the elastic properties of a unidirectional ply with finite element method (FEM). For the investigation, periodic boundary conditions are applied to the RVE. Firstly, the elastic properties under pure mechanical load are derived numerically and compared to results, which are obtained by analytical methods. Thereupon thermo-mechanical load is implemented into the model to investigate the influence of temperature change with low temperature as a key aspect. Regarding low temperatures, the transversal stiffness increases intensely, especially when thermal stress is dominant over mechanical stress. This paper outlines the employed numerical methods as well as the derived results.

Keywords: elastic properties, micromechanics, thermal stress, representative volume element

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Authors: Y. Benmalem , A. Abbad, W. Benstaali, T. Lantri

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Density functional theory is used to investigate the.the structural, electronic, and magnetic properties of the cubic anti-perovskites InNNi3 and ZnNNi3. The structure of antiperovskite also called (perovskite-inverse) identical to the perovskite structure of the general formula ABX3, where A is a main group (III–V) element or a metallic element, B is carbon or nitrogen, and X is a transition metal, displays a wide range of interesting physical properties, such as giant magnetoresistance. Elastic and electronic properties were determined using generalized gradient approximation (GGA), and local spin density approximation (LSDA) approaches, ), as implemented in the Wien2k computer package. The results show that the two compounds are strong ductile and satisfy the Born-Huang criteria, so they are mechanically stable at normal conditions. Electronic properties show that the two compounds studied are metallic and non-magnetic. The studies of these compounds have confirmed the effectiveness of the two approximations and the ground-state properties are in good agreement with experimental data and theoretical results available.

Keywords: anti-perovskites, elastic anisotropy, electronic band structure, first-principles calculations

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Authors: Nidal H. Abu-Zahra, Parisa Khoshnoud, Murtatha Jamel, Subhashini Gunashekar

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PVC foam-fly ash composites (PVC-FA) are characterized for their structural, morphological, mechanical and thermal properties. The tensile strength of the composites increased modestly with higher fly ash loading, while there was a significant increase in the elastic modulus for the same composites. On the other hand, a decrease in elongation at UTS was observed upon increasing fly ash content due to increased rigidity of the composites. Similarly, the flexural modulus increased as the fly ash loading increased, where the composites containing 25 phr fly ash showed the highest flexural strength. Thermal properties of PVC-fly ash composites were determined by Thermo Gravimetric Analysis (TGA). The micro structural properties were studied by Scanning Electron Microscopy (SEM). SEM results confirm that fly ash particles were mechanically interlocked in PVC matrix with good inter facial interaction with the matrix. Particle agglomeration and debonding was observed in samples containing higher amounts of fly ash.

Keywords: PVC foam, polyvinyl chloride, rigid PVC, fly ash composites, polymer composites

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Authors: Gitanjali Pagare, Hansa Devi, S. P. Sanyal

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Full-potential linearized augmented plane wave (FLAPW) method has been employed within the generalized gradient approximation (GGA) and local spin density approximation (LSDA) as the exchange correlation potential to investigate elastic properties of LaX (X = Cd and Hg) in their B2-type (CsCl) crystal structure. The calculated ground state properties such as lattice constant (a0), bulk modulus (B) and pressure derivative of bulk modulus (B') agree well with the available experimental results. The second order elastic constants (C11, C12 and C44) have been calculated. The ductility or brittleness of these intermetallic compounds is predicted by using Pugh’s rule B/GH and Cauchy’s pressure (C12-C44). The calculated results indicate that LaHg is the ductile whereas LaCd is brittle in nature.

Keywords: ductility/brittleness, elastic constants, equation of states, FP-LAPW method, intermetallics

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Authors: Lenka Matulova

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Geopolymers are alumosilicate materials that have long been studied. Despite this fact, little is known about the long-term stability of geopolymer mechanical and structural properties, so crucial for their successful industrial application. To improve understanding, we investigated the effect of four different types of environments on the mechanical and structural properties of a metakaolin-based geopolymer (MK GP). The MK GP samples were stored in laboratory conditions (control samples), in water at 20 °C, in water at 80 °C, and outside exposed to the weather. Compressive and tensile strengths were measured after 28, 56, 90, and 360 days. In parallel, structural properties were analyzed using XRD, SEM, and mercury intrusion porosimetry. Whereas the mechanical properties of the samples in laboratory conditions and in 20 °C water were stable, the mechanical properties of the outdoor samples and the samples 80 °C water decreased noticeably after 360 days. Structural analyses were focused on changes in sample microstructure (developing microcrack network, porosity) and identifying zeolites, the presence of which would indicate detrimental processes in the structure that can change it from amorphous to crystalline. No zeolites were found during the 360-day period in MK GP samples, but the reduction in mechanical properties coincided with a developing network of microcracks and changes in pore size distribution.

Keywords: geopolymer, long-term properties, mechanical properties, metakaolin, structural properties

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Authors: M. Momoh, S. Abdullahi, A. U. Moreh

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Zinc oxide (ZnO) thin films were prepared on corning (7059) glass substrates at a thickness of 75.5 and 130.5 nm by RF sputtering technique. The deposition was carried out at room temperature after which the samples were annealed in open air at 150°C. The electrical and structural properties of these films were studied. The electrical properties of the films were monitored by four-point probe method while the structural properties were studied by X-ray diffraction (XRD). It was found that the electrical resistance of the films decreases with increase in the thickness of the films. The XRD analysis of the films showed that the films have a peak located at 34.31°-34.35° with hkl (002). Other parameters calculated include the stress (σ) and the grain size (D).

Keywords: electrical properties, film thickness, structural properties, zinc oxide

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Authors: C. Benhamideche

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Fluoroaluminate glasses have been reported as the earliest heavy metal fluoride glasses. By comparison with flurozirconate glasses, they offer a set of similar optical features, but also some differences in their elastic and chemical properties. In practice they have been less developed because their stability against devitrification is smaller than that of the most stable fluoroziconates. The purpose of this study was to investigate glass formation in systems AlF3-YF3-PbF2-MgF2-MF2 (M= Li, Na, K). Synthesis was implemented at room atmosphere using the ammonium fluoride processing. After fining, the liquid was into a preheated brass mold, then annealed below the glass transition temperature for several hours. The samples were polished for optical measurements. Glass formation has been investigated in a systematic way, using pseudo ternary systems in order to allow parameters to vary at the same time. We have chosen the most stable glass compositions for the determination of the physical properties. These properties including characteristic temperatures, density and proprieties elastic. Glass stability increases in multicomponent glasses. Bulk samples have been prepared for physical characterization. These glasses have a potential interest for passive optical fibers because they are less sensitive to water attack than ZBLAN glass, mechanically stronger. It is expected they could have a larger damage threshold for laser power transmission.

Keywords: fluoride glass, aluminium fluoride, thermal properties, density, proprieties elastic

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