Related papers: The temperature-dependent elastic properties of B2…
We study the temperature and pressure dependence of the structural and electronic properties of the iron pnictide superconductor BaFe2As2. We use density functional theory based Born-Oppenheimer molecular dynamics simulations to investigate…
Structural, elastic, electronic and optical properties of laves phase intermetallic compounds CaRh2 and LaRh2 prototype with MgCu2 are investigated by using the first principle calculations. These calculations stand on density functional…
Density functional theory (DFT) based first-principles investigations of structural, elastic, electronic band structure, and optical properties of superconducting ternary phosphides (BaM2P2; M = Ni, Rh) have been carried out in this study.…
The elastic properties of the $B_1$-structured transition-metal nitrides and their carbide counterparts are studied using the {\it ab initio\} density functional perturbation theory. The linear response results of elastic constants are in…
The elastic properties of rutile transition metal dioxides XO$_{2}$ (X=Ru, Rh, Os, and Ir) are investigated using first-principles calculations based on density functional theory. Elastic constants, bulk modulus, shear modulus, and Young's…
The elastic properties and lattice dynamics of Ti$_2$AlC, Ti$_2$AlN, Ti$_2$GaC, Ti$_2$GaN, Ti$_2$PbC, Ti$_2$CdC and Ti$_2$SnC have been investigated using the density functional theory within the generalized gradient approximations as…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
Extended X-ray absorption fine structure (EXAFS) spectra are sensitive to thermal disorder and are often used to probe local lattice dynamics. Variations in interatomic distances induced by atomic vibrations are described by the…
In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at…
Tungsten ditelluride (WTe$_2$) exhibits extremely large and unsaturated magnetoresistance (MR). Due to the large spatially extensions of Te-5p and W-5d orbitals, the electronic properties of WTe$_2$ are sensitive to the lattice structures,…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
Extremely large magnetoresistance (XMR), observed in transition metal dichalcogendies, WTe$_2$, has attracted recently a great deal of research interests as it shows no sign of saturation up to the magnetic field as high as 60 T, in…
The newly synthesized BeN4 monolayer has introduced a novel group of 2D materials called nitrogen-rich 2D materials. In the present study, the anisotropic mechanical and thermal properties of three members of this group, BeN4, MgN4, and…
Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…
Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function ($\varphi $). Recent studies have demonstrated that many properties of metallic materials are directly…
The elastic, thermodynamic, electronic, and optical properties of recently discovered and potentially technologically important transition metal boride NbRuB, have been investigated using the density functional formalism. Both generalized…
The thermodynamic and physical properties of the Laves phase Fe2Mo have been investigated using the finite-temperature quantum mechanical calculations within the frame of the density functional theory (DFT). All relevant free energy…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
Using positional data from video-microscopy we determine the elastic moduli of two-dimensional colloidal crystals as a function of temperature. The moduli are extracted from the wave-vector-dependent normal mode spring constants in the…