Related papers: Temperature and Pressure Effects on Lattice Proper…
The results on the lattice instability, invoked by applying a negative pressure on pure C60 solid, are described. The results of such a calculation are used to correlate the experimentally achieved results on the superconducting transition…
Dimer C60 solids are monoclinic crystals with molecular longer axis aligned along the c-axis. A simple model based on atom-atom potential used to calculate various bulk, structural and thermodynamic properties of this fullerite, has also…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
An accurate and easily extendable method to deal with lattice dynamics of solids is offered. It is based on first-principles molecular dynamics simulations and provides a consistent way to extract the best possible harmonic - or higher…
We investigate the lattice dynamics and thermodynamics of nonmagnetic bcc vanadium as a function of temperature and pressure, using the first principles linear response linear-muffin-tin-orbital method. The calculated phonon density of…
The calculations are performed for a broad range of the properties of Ca and Sr in the fcc and bcc phases. A detailed information on the magnitude and character of temperature dependence of anharmonic effects in the lattice dynamics over…
Phonon dynamics of alkali metal atom, M doped in C60, forming MC60 solids in fcc phase has been studied. The calculations take into account Van-der-Waals and Coulomb interactions for M-C60 and C60-C60 and show fairly good agreement with…
We use an atom-atom potential between carbon atoms to obtain an interaction potential between nanotubes (assumed rigid), thereby calculating the cohesive energy of a bunch of nanotubes in hexagonal two dimensional packing. The model…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Non-perturbative studies of the thermodynamics of strongly interacting elementary particles within the context of lattice regularized QCD are being reviewed. After a short introduction into thermal QCD on the lattice we report on the…
We introduce a lattice dynamics package which calculates elastic, thermodynamic and thermal transport properties of crystalline materials from data on their force and potential energy as a function of atomic positions. The data can come…
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…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
The binding energy of A3C60, a conductor, is described well by an ionic solid type calculation. This succeeds because there is little overlap between molecular wave functions on neighbouring sites, so that electrons are practically…
On the basis of the correlative method of the unsymmetrized self-consistent field that yields the account of the strong anharmonicity of the lattice vibrations, it has been calculated the temperature dependence of saturated vapor pressure…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
Depending on the temperature, the C70 solid crystallizes in several structures. At high temperature (T > 340K), the ellipsoidal C70 molecule rotates freely in all directions and may be treated as a uniform thick spherical shell with inner…
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…