Exploring phase stability, electronic and mechanical properties of Ce–Pb intermetallic compounds using first-principles calculations

Effect of sintering temperatures on the elastic properties of Mn (1%) added MgCuZn ferrites

The electronic structure, elastic properties, Debye temperature and thermal conductivity of MgB2are investigated by using the first-principles density function theory within the generalized gradient approximation (GGA). The calculated elastic constants indicate that the MgB2is mechanically stable. The shear modulus, Young's modulus, Poisson's ratio, σ, the ratio B/G and universal anisotropy index are also calculated. Finally, the averaged sound velocity, longitudinal sound velocity, transverse sound velocity, Debye temperature and thermal conductivity are obtained.

Structural, elastic, electronic and thermal properties of the cubic perovskite-type BaSnO3

Structural, half-metallic and elastic properties of the half-Heusler compounds NiMnM (M = Sb, As and Si) and IrMnAs from first-principles calculations

First-principles predictions of the structural, electronic, optical and elastic properties of the zintl-phases AE3GaAs3 (AE = Sr, Ba)

First principles investigation of the structural, elastic, electronic and vibrational properties of vanadium-based V3X (X = Fe, Co, and Ni) compounds

Structural, electronic, elastic, mechanical and thermal behavior of RESn3(RE = Y, La and Ce) compounds: A first principles study

First-principles calculations to investigate structural, elastic and electronic properties of chloro-perovskite NaMgCl3

Using first-principles calculations, the elastic constants, thermodynamic properties and structural phase transition of NbN under high pressure are investigated by means of the pseudopotential plane-waves method, in addition to the effect of metallic bonding on its hardness. Three candidate structures are chosen to investigate NbN, namely, rocksalt (NaCl), NiAs and WC types. On the basis of the third-order Birch-Murnaghan equation of states, the transition pressure Pt (Pt=200.64 GPa) between the WC phase and the NaCl phase of NbN is predicted for the first time. Elastic constants, formation enthalpies, shear modulus, Young's modulus, and Poisson's ratio of NbN are derived. The calculated results are found to be in good agreement with the available experimental data and theoretical values. According to the quasi-harmonic Debye model, the Debye temperature under high pressure is derived from the average sound velocity. Moreover, the effect of metallic bonding on the hardness of NbN is investigated and the hardness shows a gradual decrease rather than increase under compression. This is a quantitative investigation on the structural and thermodynamic properties of NbN, and it still awaits experimental confirmation.

The results are presented of first-principles calculations of the structural, elastic and lattice dynamical properties of GdX (X = Bi, Sb). In particular, the lattice parameters, bulk modulus, phonon dispersion curves, elastic constants and their related quantities, such as Young's modulus, Shear modulus, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, and longitudinal, transverse and average sound velocities, were calculated and compared with available experimental and other theoretical data. The temperature and pressure variations of the volume, bulk modulus, thermal expansion coefficient, heat capacities, Grüneisen parameter and Debye temperatures were predicted in wide pressure (0−50 GPa) and temperature ranges (0–500 K). The plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in VASP (Vienna ab initio simulation package) was used in all computations.

The structural, electronic, and mechanical properties of 4d transition-metal mononitride, PdN, are investigated using the norm-conserving pseudopotentials within the local density approximation in the framework of the density-functional theory. We have considered four different crystal structures of PdN: (i) zinc-blende (ZB), (ii) rock-salt, (iii) cesium chloride, and (iv) wurtzite, and we have found the most stable structure to be ZB. The elastic constants, Zener anisotropy factor, Poisson's ratio, Kleinman parameter, Young's modulus, shear modulus, Debye temperature, longitudinal, transverse, and average sound velocities are calculated for the most stable structure. Charge distributions and density of states are reported to understand the bonding character in the stable phases. The obtained results are compared with the other available theoretical data.

An insight into a novel cubic phase SnSe for prospective applications in optoelectronics and clean energy devices

The elastic, mechanical, acoustic, and thermal properties of Ti3SiC2, Ti3IrC2, and Ti3AuC2 MAX phases were systematically investigated using first-principles calculations based on density functional theory. The computed lattice parameters and elastic, mechanical, and acoustic properties were consistent with existing experimental and theoretical findings, confirming the intrinsic mechanical stability of these MAX phases. Single-crystal elastic stiffness constants were used to derive polycrystalline elastic moduli, directional dependencies of bulk, shear, and Young's moduli, and anisotropic factors. The results revealed a ductility sequence of Ti3SiC2 < Ti3IrC2 < Ti3AuC2, with Ti3IrC2 and Ti3AuC2 exhibiting greater elastic anisotropy than Ti3SiC2. Additionally, sound velocities, Debye temperatures, minimum thermal conductivities, melting points, and Grüneisen parameters were determined. The findings showed that Ti3SiC2 outperforms Ti3IrC2 and Ti3AuC2 in sound velocity, average sound velocity, Debye temperature, and minimum thermal conductivity, while Ti3IrC2 has the highest melting point and Ti3AuC2 the largest Grüneisen parameter. These results provide valuable insights into the design of related materials for high-performance applications.

Structural, elastic and electronic properties of β′ phase precipitate in Mg–Gd alloy system investigated via first-principles calculation

Prediction of novel phase of silicon and Si–Ge alloys