Search results for: elastic structure

Authors: K. B. Ghazaryan, R. A. Ghazaryan

Abstract:

Based on the constitutive model and anti-plane equations of anisotropic elastic body of monoclinic symmetry we consider the problem of shear wave propagation in multi-layered disordered composite structure with point defect. Using transfer matrix method the analytic expression is obtained providing solutions of shear Floquet wave propagation in periodic disordered anisotropic structure. The usefulness of the obtained analytical expression was discussed also in reflection and refraction problems from multi-layered reflector as well as in vibration problem of multi-layered waveguides. Numerical results are presented highlighting the effects arising in disordered periodic structure due to defects of multi-layered structure.

Keywords: shear elastic waves, monoclinic anisotropic media, periodic structure, disordered multilayer laminae, multi-layered waveguide

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Authors: Julien Deborde, Thomas Milcent, Stéphane Glockner, Pierre Lubin

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A fully Eulerian method is developed to solve the problem of fluid-elastic structure interactions based on a 1-fluid method. The interface between the fluid and the elastic structure is captured by a level set function, advected by the fluid velocity and solved with a WENO 5 scheme. The elastic deformations are computed in an Eulerian framework thanks to the backward characteristics. We use the Neo Hookean or Mooney Rivlin hyperelastic models and the elastic forces are incorporated as a source term in the incompressible Navier-Stokes equations. The velocity/pressure coupling is solved with a pressure-correction method and the equations are discretized by finite volume schemes on a Cartesian grid. The main difficulty resides in that large deformations in the fluid cause numerical instabilities. In order to avoid these problems, we use a re-initialization process for the level set and linear extrapolation of the backward characteristics. First, we verify and validate our approach on several test cases, including the benchmark of FSI proposed by Turek. Next, we apply this method to study the wave damping phenomenon which is a mean to reduce the waves impact on the coastline. So far, to our knowledge, only simulations with rigid or one dimensional elastic structure has been studied in the literature. We propose to place elastic structures on the seabed and we present results where 50 % of waves energy is absorbed.

Keywords: damping wave, Eulerian formulation, finite volume, fluid structure interaction, hyperelastic material

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Authors: A. Shooshtari, A. R. Masoodi, S. Heyrani Moghaddam

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Free vibration analysis of a gabled frame with elastic support and semi-rigid connections is performed by using a program in OpenSees software. Natural frequencies and mode shape details of frame are obtained for two states, which are semi-rigid connections and elastic supports, separately. The members of this structure are analyzed as a prismatic nonlinear beam-column element in software. The mass of structure is considered as two equal lumped masses at the head of two columns in horizontal and vertical directions. Note that the degree of freedom, allocated to all nodes, is equal to three. Furthermore, the mode shapes of frame are achieved. Conclusively, the effects of connections and supports flexibility on the natural frequencies and mode shapes of structure are investigated.

Keywords: natural frequency, mode shape, gabled frame, semi-rigid connection, elastic support, OpenSees software

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Authors: Mustafa Aytekin

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In this study, impact of adjacent footings is considered on the estimation of elastic settlement of shallow foundations. In the estimation of elastic settlement, the Schmertmann’s method that is a very popular method in the elastic settlement estimation of shallow foundations is employed. In order to consider affect of neighboring footings on elastic settlement of main footing in different configurations, a MATLAB script has been generated. Elastic settlements of the various configurations are estimated by the script and several conclusions have been reached.

Keywords: elastic (immediate) settlement, Schmertman Method, adjacent footings, shallow foundations

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Authors: H. Krarcha

Abstract:

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: Sh. Hamada

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The current work aims to study the rainbow like-structure observed in the elastic scattering of alpha particles on both ¹²C and ¹⁶O nuclei. We reanalyzed the experimental elastic scattering angular distributions data for α+¹²C and α+¹⁶O nuclear systems at different energies using both optical model and double folding potential of different interaction models such as: CDM3Y1, DDM3Y1, CDM3Y6 and BDM3Y1. Potential created by BDM3Y1 interaction model has the shallowest depth which reflects the necessity to use higher renormalization factor (N_r). Both optical model and double folding potential of different interaction models fairly reproduce the experimental data.

Keywords: density distribution, double folding, elastic scattering, nuclear rainbow, optical model

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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: Sung-Chul Hwang, Di Ren, Sang-Moon Yoon, Jong-Chun Park, Abbas Khayyer, Hitoshi Gotoh

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The slamming impact problem has a very important engineering background. For seaplane landing, recycling for the satellite re-entry capsule, and the impact load of the bow in the adverse sea conditions, the slamming problem always plays the important role. Due to its strong nonlinear effect, however, it seems to be not easy to obtain the accurate simulation results. Combined with the strong interaction between the fluid field and the elastic structure, the difficulty for the simulation leads to a new level for challenging. This paper presents a fully Lagrangian coupled solver for simulations of fluid-structure interactions, which is based on the Moving Particle Semi-implicit (MPS) method to solve the governing equations corresponding to incompressible flows as well as elastic structures. The developed solver is verified by reproducing the high velocity impact loads of deformable thin wedges with two different materials such as aluminum and steel on water entry. The present simulation results are compared with analytical solution derived using the hydrodynamic Wagner model and linear theory by Wan.

Keywords: fluid-structure interaction, moving particle semi-implicit (MPS) method, elastic structure, incompressible flow, wedge slamming impact

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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: 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: Idowu Ibikunle Albert, Atilade Adesanya Oluwafemi, Okedeyi Abiodun Sikiru, Mustapha Rilwan Adewale

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These present-day all areas of transport have experienced large advances characterized by increases in the speeds and weight of vehicles. As a result, this paper considered the Transverse Vibration of an Elastic Beam Resting on a Variable Elastic Foundation Subjected to a moving Load. The beam is presumed to be uniformly distributed and has simple support at both ends. The moving distributed moving mass is assumed to move with constant velocity. The governing equations, which are fourth-order partial differential equations, were reduced to second-order partial differential equations using an analytical method in terms of series solution and solved by a numerical method using mathematical software (Maple). Results show that an increase in the values of beam parameters, moving Mass M, and k-stiffness K, significantly reduces the deflection profile of the vibrating beam. In the results, it was equally found that moving mass is greater than moving force.

Keywords: elastic beam, moving load, response of structure, variable elastic foundation

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

Abstract:

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: Andrew Youssef, David Matthews, Jie Pan

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Identifying the magnitude and direction of a force on an elastic solid is highly desirable, as this allows for investigation and continual monitoring of the dynamic loading. This was traditionally conducted by connecting the solid to the supporting structure by multi-axial force transducer, providing that the transducer will not change the mounting conditions. Polyvinylidene fluoride (PVDF) film is a versatile force transducer that can be easily embedded in structures. Here a PVDF sensor array is embedded inside a simple structure in an effort to determine the force vector applied to the structure is an inverse problem. In this paper, forces of different magnitudes and directions where applied to the structure with an impact hammer, and the output of the PVDF was captured and processed to gain an estimate of the forces applied by the hammer. The outcome extends the scope of application of PVDF sensors for measuring the external or contact force vectors.

Keywords: embedded sensor, monitoring, PVDF, vibration

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Authors: Adam Kurnicki, Bartłomiej Stanczyk, Bartosz Kania

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This paper presents development of the light-weight manipulator with series elastic actuation for medical telediagnostics (USG examination). General structure of realized impedance control algorithm was shown. It was described how to perform force measurements based mainly on elasticity of manipulator links.

Keywords: telediagnostics, elastic manipulator, impedance control, force measurement

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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: Tayeb Chihi, Messaoud Fatmi

Abstract:

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: Kotaro Miura, Makoto Sakamoto, Yuji Tanabe

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We focus on internal stress and displacement of an elastic axisymmetric contact problem for indentation of a layer-substrate body. An elastic layer is assumed to be perfectly bonded to an elastic semi-infinite substrate. The elastic layer is smoothly indented with a flat-ended cylindrical indenter. The analytical and exact solutions were obtained by solving an infinite system of simultaneous equations using the method to express a normal contact stress at the upper surface of the elastic layer as an appropriate series. This paper presented the numerical results of internal stress and displacement distributions for hard-coating system with constant values of Poisson’s ratio and the thickness of elastic layer.

Keywords: indentation, contact problem, stress distribution, coating materials, layer-substrate body

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Authors: Jiun Jeon, Byung-Ju Yi

Abstract:

This paper investigates modeling and shape prediction of elastic kinematic chains such as colonoscopy. 2D and 3D models of elastic kinematic chains are suggested and their behaviors are demonstrated through simulation. To corroborate the effectiveness of those models, experimental work is performed using a magnetic sensor system.

Keywords: elastic kinematic chain, shape prediction, colonoscopy, modeling

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Authors: M. Guler, E. Guler

Abstract:

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: M. S. Gaafar, S. Y. Marzouk

Abstract:

Sodium borosilicate glasses doped with different content of NdF3 mol % have been prepared by rapid quenching method. Ultrasonic velocities (both longitudinal and shear) measurements have been carried out at room temperature and at ultrasonic frequency of 4 MHz. Elastic moduli, Debye temperature, softening temperature and Poisson's ratio have been obtained as a function of NdF3 modifier content. Results showed that the elastic moduli, Debye temperature, softening temperature and Poisson's ratio have very slight change with the change of NdF3 mol % content. Based on FTIR spectroscopy and theoretical (Bond compression) model, quantitative analysis has been carried out in order to obtain more information about the structure of these glasses. The study indicated that the structure of these glasses is mainly composed of SiO4 units with four bridging oxygens (Q4), and with three bridging and one nonbridging oxygens (Q3).

Keywords: borosilicate glasses, ultrasonic velocity, elastic moduli, FTIR spectroscopy, bond compression model

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Authors: Tukeaban Hasanova, Jamila Imamalieva

Abstract:

By the operational method, the problem on two-dimensional wave propagation in elastic medium excited by the round cylinder is solved. An analytical solution responding to instantaneous application of speed to the inclusion at its subsequent change is constructed. The two-dimensional problem on wave propagation in an elastic medium is considered.

Keywords: cylinder, inclusion, wave, elastic medium, speed

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Authors: E. Güler, M. Güler

Abstract:

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: E. Güler, M. Güler

Abstract:

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: Karen B. Ghazaryan

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Recently, the propagation of coupled electromagnetic and elastic waves in magneto-electro-elastic (MEE) structures attracted much attention due to the wide range of application of these materials in smart structures. MEE materials are a class of new artificial composites that consist of simultaneous piezoelectric and piezomagnetic phases. Magneto-electro-elastic composites are built up by combining piezoelectric and piezomagnetic phases to obtain a smart composite that presents not only the electromechanical and magneto-mechanical coupling but also a strong magnetoelectric coupling, which makes such materials highly valuable in technological usage. In the framework of quasi-static approach shear surface and localized waves are considered in magneto-electro-elastic piezo-active structure consisting of functionally graded 6mm hexagonal symmetry group crystals. Assuming that in a functionally graded material the elastic and electromagnetic properties vary in the same proportion in direction perpendicular to the MEE polling direction, special classes of inhomogeneity functions were found, admitting exact solutions for coupled electromagnetic and elastic wave fields. Based on these exact solutions, defining the coupled shear wave field in magneto-electro-elastic composites several modal problems are considered: shear surface waves propagation along surface of a MEE half-space, interfacial wave propagation in a MEE oppositely polarized bi-layer, Love type waves in a functionally graded MEE layer overlying a homogeneous elastic half-space. For the problems under consideration corresponding dispersion equations are deduced analytically in an explicit form and for the BaTiO₃–CoFe₂O₄ crystal numerical results estimating effects of inhomogeneity and piezo effect are carried out.

Keywords: surface shear waves, magneto-electro-elastic composites, piezoactive crystals, functionally graded elastic materials

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Authors: Song L. Yao, Ji D. Yu, Xiao Y. Pei

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An explanation is introduced to study the quasi-elastic release phenomenon in shock compressed aluminum. A dislocation-based model, taking into account of dislocation substructures and evolutions, is applied to simulate the elastic-plastic response of both single crystal and polycrystalline aluminum. Simulated results indicate that dislocation immobilization during dynamic deformation results in a smooth increase of yield stress, which leads to the quasi-elastic release. While the generation of dislocations caused by plastic release wave results in the appearance of transition point between the quasi-elastic release and the plastic release in the profile. The quantities of calculated shear strength and dislocation density are in accordance with experimental result, which demonstrates the accuracy of our simulations.

Keywords: dislocation density, quasi-elastic release, wave profile, shock wave

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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: Conner Side, Hunter Pearce

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Traditional elastic metamaterials have difficulties in achieving independent tunable working frequency in two orthogonal directions. In this work, we proposed a pragmatic active elastic metamaterial to obtain extreme anisotropic stiffness with a tunable working frequency range. Piezoelectric patches shunted with variable conductance are properly proposed in the microstructure unit cell to manipulate the effective elastic stiffness along two principal directions at the subwavelength scale. Simulation of manipulation of wave propagation in such metamaterials is performed. An experimental study is also conducted to validate the design, and the results are in good agreement with mathematic analysis and numerical predictions. The proposed active elastic metamaterial will bring forth significant guidelines for ultrasonic imaging technique, and the results are expected to offer novel and general design methodology for elastic metamaterials.

Keywords: microstructure, active elastic metamaterials, piezoelectric patches, experimental study

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Authors: Bachir Chemani, Rachid Halfaoui

Abstract:

The aim of study was to evaluate pressure distribution characteristics of the elastic textile bandages using two instrumental techniques: a prototype Instrument and a load Transference. The prototype instrument which simulates shape of real leg has pressure sensors which measure bandage pressure. Using this instrument, the results show that elastic textile bandages presents different pressure distribution characteristics and none produces a uniform distribution around lower limb. The load transference test procedure is used to determine whether a relationship exists between elastic textile bandage structure and pressure distribution characteristics. The test procedure assesses degree of load, directly transferred through a textile when loads series are applied to bandaging surface. A range of weave fabrics was produced using needle weaving machine and a sewing technique. A textile bandage was developed with optimal characteristics far superior pressure distribution than other bandages. From results, we find that theoretical pressure is not consistent exactly with practical pressure. It is important in this study to make a practical application for specialized nurses in order to verify the results and draw useful conclusions for predicting the use of this type of elastic band.

Keywords: textile, cotton, pressure, venous ulcers, elastic

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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: Ahmed Abada, Kadda Amara, Said Hiadsi, Bouhalouane Amrani

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Half-metallic properties of new predicted Mn2-based full Heusler alloys Mn2ZrSi and Mn2ZrGe have been studied by first-principles full-potential linearized augmented plane wave plus local orbital (FP-LAPW+lo) method based on density functional theory (DFT). Our investigation is focused on the structural, elastic, electronic and magnetic properties of these compounds. The AlCu2Mn-type structure is found to be energetically more favorable than the CuHg2Ti-type structure for both compounds and are half-metallic ferrimagnets (HMFIs) with total magnetic moments of 2.000 µB per formula unit, well consistent with Slater-Pauling rule (Mtot = ( 24 – Ztot ) µB). Calculations show that both the alloys have an indirect band gaps, in the majority-spin channel, with values of 0.505 eV and 0.278 eV for Mn2ZrSi and Mn2ZrGe, respectively. It was found that Mn2ZrSi and Mn2ZrGe preserved their half-metallicity for lattice constants range of 5.85–6.38 Å and 6.05–6.38 Å, respectively, and kept a 100% of spin polarization at the Fermi level. Moreover, the calculated formation energies and elastic constants confirm that these compounds are stable chemically and mechanically, and the good crystallographic compatibility with the lattice of semiconductors used industrially makes them promising magnetic materials in spintronic applications.

Keywords: first-principles calculations, full Heusler structure, half-metallic ferrimagnets, elastic properties

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