The first principle calculation of structural, electronic, magnetic, elastic, thermal and lattice dynamical properties of fully compensated ferrimagnetic spin-gapless heusler alloy Zr 2 MnGa
“…In previous theoretical studies, to ensure thermoelectric properties, phonon properties were investigated rst. [58][59][60][61][62] The calculated phonon dispersion curve along the W-L-G-X-W-K directions and phonon density of states (PhDOS) are shown in Fig. 3.…”
In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.
“…In previous theoretical studies, to ensure thermoelectric properties, phonon properties were investigated rst. [58][59][60][61][62] The calculated phonon dispersion curve along the W-L-G-X-W-K directions and phonon density of states (PhDOS) are shown in Fig. 3.…”
In this study, based on the density functional theory and semi-classical Boltzmann transport theory, we investigated the structural, thermoelectric, optical and phononic properties of the Fe2ZrP compound.
Heusler alloys have been a significant topic of research due to their unique electronic structure, which exhibits half-metallicity, and a wide variety of properties such as magneto-calorics, thermoelectrics, and magnetic shape memory effects. As the maturity of these materials grows and commercial applications become more near-term, the mechanical properties of these materials become an important factor to both their processing as well as their final use. Very few studies have experimentally investigated mechanical properties, but those that exist are reviewed within the context of their magnetic performance and application space with specific focus on elastic properties, hardness and strength, and fracture toughness and ductility. A significant portion of research in Heusler alloys are theoretical in nature and many attempt to provide a basic view of elastic properties and distinguish between expectations of ductile or brittle behavior. While the ease of generating data through atomistic methods provides an opportunity for wide reaching comparison of various conceptual alloys, the lack of experimental validation may be leading to incorrect conclusions regarding their mechanical behavior. The observed disconnect between the few available experimental results and the numerous modeling results highlights the need for more experimental work in this area.
“…Ru 2 TGa (T = Cr, Mn, and Co) Heusler alloys with Fm-3m crystal symmetry have three independent second-order elastic constants such as C 11 , C 12 and C 44 since they are cubic. Mechanical stability conditions of elastic constants in cubic crystals are given in the following equations 51,52 :…”
A theoretical study of magnetic, electronic, mechanic, anisotropic elastic, and vibrational properties of Ru 2 TGa (T = Cr, Mn, and Co) Heusler alloys has been extensively investigated by the first-principles method using the generalized gradient approximation. Structural parameters such as lattice constant (a 0), bulk modulus (B) and first pressure derivative of bulk modulus (B¢) were obtained by using the Murnaghan equation. The calculated formation enthalpies (DH f) showed that these alloys are thermodynamically stable. The total spin magnetic moments per unit cell of Ru 2 TGa (T = Cr, Mn, and Co) alloys were found to be 1.16 l B , 2.16 l B and 0.29 l B , respectively. In addition to electronic band structures along the high symmetry directions, corresponding total and partial density of states were also plotted. It was found that the spin-up states have a metallic character for all alloys, but the spin-down states of the other alloys except for Ru 2 CoGa have a pseudo-gap at the Fermi level. The bulk modulus (B), shear modulus (G), ratio of B/G, Young's modulus (E), Poisson's ratios (m), Vickers hardness (H V), sound velocities (v l , v t , and v m), Debye temperatures (H D) and melting temperatures (T melt) were obtained from elastic constants (C ij) in accordance with the Voigt-Reuss-Hill approximation. The calculated elastic constants showed that these alloys are mechanically stable and they have anisotropic character. The elastic anisotropy of the considered alloys was analyzed and pictured in great detail with 2D and 3D figures of directional dependence of Young's modulus, linear compressibility, shear modulus, and Poisson's ratio.These alloys are dynamically stable because there are no negative modes in their phonon dispersion curves.
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