Related papers: Thermoelastic properties of $\alpha$-iron from fir…
Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…
We have applied the non-extensive statistical mechanics to free electrons in several metals to calculate the electronic specific heat at low temperature. In this case, the Fermi-Dirac (FD) function is modified from its Boltzmann-Gibbs (BG)…
The thermodynamic potential of ideal gases described by the simplest non-abelian statistics is investigated. I show that the potential is the linear function of the element of the abelian-part statistics matrix. Thus, the factorizable…
In order to gain insight into the effect of elevated temperature on mechanical performance of ZrC and HfC, the temperature-dependent elastic constants of these two carbides have been systematically studied using two different methods…
Recent discovery of new materials for thermoelectric energy conversion is enabled by efficient prediction of materials' performance from first-principles, without empirically fitted parameters. The novel simplified approach for computing…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
In weakly ferromagnetic materials, already small changes in the atomic configuration triggered by temperature or chemistry can alter the magnetic interactions responsible for the non-random atomic-spin orientation. Different magnetic…
We propose a theory based on simple physical arguments that describes a non equilibrium steady-state by a temperature-like parameter (an "effective temperature"). We show how one can predict the effective temperature as a function of the…
First-principles thermodynamic models based on the cluster expansion formalism, monte-carlo simulations and quantum-mechanical total energy calculations are employed to compute short-range-order parameters and diffuse-antiphase-boundary…
We examine the temperature dependence of thermopower in the single band Hubbard model using dynamical mean-field theory. The strong Coulomb interaction brings about the coherent-to-incoherent crossover as temperature increases. As a result,…
The cold curves for energy and pressure of Copper, Iron, and Tantalum were obtained using methods of the density functional theory. We consider hydrostatic and uniaxial deformations in the range from double compression of the initial volume…
This paper brings out results of a measurement campaign aiming to determine the temperature coefficients of synthetic quartz elastic constants at liquid helium temperature. The method is based on the relationship between the resonance…
The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
We study a quasi-static evolution of thermo-visco-elastic model. We act with external forces on non-homogeneous material body, which is a subject of our research. Such action may cause deformation of this body and may change its…
We investigated the magnetic properties of Sendust (Fe-Al-Si) alloys not only at 0 K but also at finite-temperatures by means of the first-principles calculations assuming A2, B2, and DO3 structures. We confirmed that the itinerant…
Since the discovery of high-temperature superconductivity in the thin-film FeSe/SrTiO$_3$ system, iron selenide and its derivates have been intensively scrutinized. Using ab initio density functional theory calculations we review the…
An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal magnetic excitations and magnetic transitions. We propose an effcient approach to address these properties via Monte Carlo simulation, using ab-initio…
The repulsive Hubbard model on a sawtooth chain exhibits a lowest single-electron band which is completely dispersionless (flat) for a specific choice of the hopping parameters. We construct exact many-electron ground states for electron…
We calculate the electron-ion temperature equilibration rate in a fully ionized, weakly to moderately coupled plasma, using an exact treatment of the Fermi-Dirac electrons. The temperature is sufficiently high so that the quantum-mechanical…