Related papers: Anisotropic Compression in Dimer C60 Fullerene Sol…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
In this paper it is demonstrated that only by accounting for the combined effects of anisotropy and tension-compression asymmetry both at single crystal and polycrystal levels, it is possible to explain and accurately predict the…
We investigate the elastic properties of small droplets under compression. The compression of a bubble by two parallel plates is solved exactly and it is shown that a lowest-order expansion of the solution reduces to a form similar to that…
Optical absorption spectra of C60^6- are theoretically investigated in order to analyze the optical properties of alkali metal doped fullerites A6C60. We use a tight binding model with long ranged Coulomb interactions and bond disorder.…
The adsorption behavior and the magnetic states of cobalt atoms and dimers on single vacancies in a graphene sheet are investigated by means of relativistic density functional calculations. It is found that local magnetic moments are formed…
Incompressible nonlinearly hyperelastic materials are rarely simulated in Finite Element numerical experiments as being perfectly incompressible because of the numerical difficulties associated with globally satisfying this constraint. Most…
We present structural studies of V$_{1-x}$Cr$_x$O$_2$ (pure, 0.7% and 2.5% Cr doped) compounds at room temperature in a diamond anvil cell for pressures up to 20 GPa using synchrotron x-ray powder diffraction. All the samples studied show a…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
Very recently carbon-rich NaC6 with sodalite-like structure has been predicted to show superconducting transition temperature above 100 K at relatively low applied (compared to high-Tc hydrides) hydrostatic pressures. We have investigated…
The loading of a granular material induces anisotropies of the particle arrangement (fabric) and of the material's strength, incremental stiffness, and permeability. Thirteen measures of fabric anisotropy are developed, which are arranged…
Tension-compression asymmetry is a notable feature of plasticity in bcc single crystals. Recent experiments reveal striking differences in the plasticity of bcc nanopillars for tension and compression. Here we present results from molecular…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
A pseudo-Jahn-Teller model describing central atom distortions is proposed for endohedral fullerenes of the form A@C$_{60}$ where A is either a rare gas or a metal atom. A critical (dimensionless) coupling $g_c$ is found, below which the…
Recently, $\beta$-Te (atomically 2D tellurium) with rectangular crystal structure has been synthesized successfully on highly oriented pyrolytic graphite substrates by using molecular beam epitaxy. It has been found possessing remarkable…
The Bruggeman homogenization formalism was used to numerically investigate the dielectric properties of a columnar thin film (CTF) made from vanadium dioxide. For visible and near-infrared wavelengths, the CTF is electromagnetically…
Based on ab initi and density-functional theory calculations, an empirical potential is proposed to model the interaction between a fullerene molecule and many sodium atoms. This model predicts homogeneous coverage of C_60 below 8 Na atoms,…
The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…
We calculate bending moduli along the principal directions for thirty-two select atomic monolayers using ab initio Density Functional Theory (DFT). Specifically, considering representative materials from each of Groups IV, V, III-V…
The polarization-response spectrum of the fullerene C60 modeled as a homogeneous spherical plasma shell is calculated in the framework of the hydrodynamic approach allowing for the spatial dispersion caused by the Fermi-distributed valence…
We report the high-resolution far infrared vibrational properties of C60 and endohedral Kr@C60 fullerene as a function of temperature. Anomalous softening of the F1u(1) mode (526 cm-1) is observed throughout the temperature range of…