Related papers: Thermoelastic properties of $\alpha$-iron from fir…
Using a new second derivative technique and thermometers which enable us to determine the local electron temperature in a mesoscopic metallic sample, we have obtained quantitative measurements of the low temperature field and temperature…
First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…
We demonstrate an efficient and accurate, general-purpose first-principles blueprint for calculating anharmonic vibrational free energy and predicting structural phase transition temperatures of solids. Thermodynamic integration is…
We investigate the temperature and pressure dependences of the electrical resistivity for bcc and hcp Fe using the low-order variational approximation and theoretical transport spectral functions calculated from first principles linear…
We investigate a quasi-adiabatic thermal process for preparing finite-temperature ensembles in the thermodynamic limit. The process gradually transforms a thermal ensemble of a noninteracting system into that of an interacting system of…
The elasticity, dynamic properties, and superconductivity of $\alpha$, $\omega$, and $\beta$ Zr are investigated by using first-principles methods. Our calculated elastic constants, elastic moduli, and Debye temperatures of $\alpha$ and…
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…
We consider the dynamics and thermodynamics of a pair of magnetic dipoles interacting via their magnetic fields. We consider only the "spin" degrees of freedom; the dipoles are fixed in space. With this restriction it is possible to provide…
Solid-state cooling based on i-caloric effects may be an alternative to conventional vapor-compression refrigeration systems. The adiabatic temperature change ($\Delta T_{S}$) is one of the parameters that characterize the i-caloric…
Our research is directed to a quasi-static evolution of the thermo-visco-elastic model. We assume that the material is subject to two kinds of mechanical deformations: elastic and inelastic. Moreover, our analysis captures the influence of…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Elastic constants of zero-temperature amorphous solids are given as the difference between the Born term, which results from a hypothetical affine deformation of an amorphous solid, and a correction term which originates from the fact that…
In the present paper, we study a model of a thermoelastic string that is initially heated. We classify all the possible asymptotic states when time tends to infinity of such a model. Actually, we show that whatever the initial data is, a…
The thermodynamic properties of a nonrelativistic free-electron Fermi gas is of fundamental interest in condensed matter physics. Properties previously studied in three-dimensions (3D) in the low- and high-temperature limits include the…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
The various thermodynamic functions dependence on degree of energy band occupation and temperature was studied. The one-band tight binding approximation for the electron energy spectrum was used. The Fermi energy, density of states,…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
The temperature dependence of the transport properties of the metallic phase of a frustrated Hubbard model on the hypercubic lattice at half-filling are calculated. Dynamical mean-field theory, which maps the Hubbard model onto a single…