Related papers: The temperature-dependent elastic properties of B2…
We have obtained effective medium theory (EMT) interatomic potential parameters suitable for studying Cu-Mg metallic glasses. We present thermodynamic and structural results from simulations of such glasses over a range of compositions. We…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
We find that at intermediate temperatures, the metallic temperature dependence of the conductivity \sigma(T) of 2D electrons in silicon is described well by a recent interaction-based theory of Zala et al. (Phys. Rev. B 64, 214204 (2001)).…
We developed a method for fitting machine-learning interatomic potentials with magnetic degrees of freedom, namely, magnetic Moment Tensor Potentials (mMTP). The main feature of our method consists in fitting mMTP to magnetic forces…
The local atomic structure and lattice dynamics of two isostructural layered transition metal dichalcogenides (TMDs), 1T-TiSe$_2$ and 1T-VSe$_2$, were studied using temperature-dependent X-ray absorption spectroscopy at the Ti, V, and Se…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
Very thin elastic sheets, even at zero temperature, exhibit nonlinear elastic response by virtue of their dominant bending modes. Their behavior is even richer at finite temperature. Here we use molecular dynamics (MD) to study the…
The composition dependence of the Yb valence and of the thermal expansion have been studied in the YbGa$_x$Ge$_{2-x}$ system. X-ray diffraction reveals that single-phased samples isostructural to YbGaGe are obtained in the range of 0.9 <= x…
We report measurements of the thermal expansion for two Eu$^{+2}$- and two Gd$^{+3}$-based intermetallics which exhibit ferro- or antiferromagnetic phase transitions. These materials show sharp positive (EuAgMg and GdAuMg) and negative…
The thermal and lattice dynamical properties of seven silicon clathrate framework structures are investigated with ab initio density functional methods (frameworks I, II, IV, V, VII, VIII, and H). The negative thermal expansion (NTE)…
Based on density functional theory, we have systematically studied the structural stability, mechanical properties and chemical bonding of the transition metal borides M3B4 (M=Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, and W) for the first time. All…
The simplest anharmonic characteristics of Ir and Rh are discussed in the framework of a previously developed simple pseudopotential model which describes the elastic moduli, phonon spectra and the lattice heat capacity in the harmonic…
The influence of pressure on the structural and elastic properties of ScM (M = Rh, Cu, Ag, Hg) compounds has been performed by using ab initio approach pseudopotential plane- wave method based on the density functional theory within the…
In this study Mo-Nb-Ta-W refractory high-entropy alloys (R-HEAs) have been studied for their phase stability for a wide temperature range (100 K to 2000 K). The equilibrium thermodynamic phases are determined by the changes in enthalpy and…
The ultrathin one-dimensional sp3 diamond nanothreads (NTHs), as successfully synthesised recently, have greatly augmented the interests from the carbon community. In principle, there can exist different stable NTH structures. In this work,…
The intermetallic Mn-phase, which precipitates in steels and superalloys, can noticeably soften the mechanical properties of their matrix. Despite the importance of developing superalloys and steels, the thermodynamic properties and…
We performed parallel measurements of heat effects and shear modulus relaxation for glassy Te$_{75}$Ge$_{15}$Ga$_{10}$ taken as a representative of practically important non-metallic glasses with covalent bonding. It is shown that the heat…
We have performed detailed studies of the temperature evolution of the electronic structure in Ba(Fe(1-x)Ru(x))2As2 using Angle Resolved Photoemission Spectroscopy (ARPES). Surprisingly, we find that the binding energy of both hole and…
The interplay among electronic nematicity, charge density wave, and superconductivity in correlated electronic systems has induced extensive research interest. Here, we discover the existence of nematic fluctuations in TiSe2 single crystal…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…