Related papers: Vibrational and thermoelastic properties of bcc ir…
A method is proposed for the calculation of vibrational quantum and thermal expectation values of physical properties from first principles. Thermal lines are introduced: these are lines in configuration space parametrized by temperature,…
We compute lattice dynamical properties of iron at the bcc-fcc phase transition using dynamical mean-field theory implemented with the frozen-phonon method. Electronic correlations are found to have a strong effect on the lattice stability…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
A novel phenomenological framework for an efficient estimation of the thermo-electric properties at room temperature and elevated temperatures of body-centered cubic (BCC) transition metal concentrated alloys is proposed in this work. The…
Variational methods are used to calculate structural and thermodynamical properties of a titrating polyelectrolyte in a discrete representation. The Coulomb interactions are emulated by harmonic repulsive forces, the force constants being…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
Using an atomistic model that simultaneously treats the dynamics of translational and spin degrees of freedom, we perform combined molecular and spin dynamics simulations to investigate the mutual influence of the phonons and magnons on…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
The occurrence of bcc-fcc ($\alpha$-$\gamma$) and fcc-bcc ($\gamma$-$\delta$) phase transitions in magnetic iron stems from the interplay between magnetic excitations and lattice vibrations. However, this fact has never been proven by a…
An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic…
We present theoretical results on the high-temperature phase stability and phonon spectra of paramagnetic bcc iron which explicitly take into account many-body effects. Several peculiarities, including a pronounced softening of the [110]…
Atomic vibrations control all thermally activated processes in materials including diffusion, heat transport, phase transformations, and surface chemistry. Recent developments in monochromated, aberration-corrected scanning transmission…
The free energy and other thermodynamic properties of hexagonal-close-packed iron are calculated by direct {\em ab initio} methods over a wide range of pressures and temperatures relevant to the Earth's core. The {\em ab initio}…
The simulation of vibrational energy transport and quantum thermodynamics with trapped ions requires good methods for the estimation of temperatures. One valuable tool for this purpose is based on the fit of dark resonances in the…
Phonon frequency moments and thermodynamic functions (electrostatic and vibrational parts of the free energy, internal energy, and heat capacity) are calculated for bcc and fcc Coulomb crystals in the harmonic approximation with a…
The ion-ion dynamical structure factor and the equation of state of warm dense aluminum in a two-temperature quasi-equilibrium state, with the electron temperature higher than the ion temperature, are investigated using molecular-dynamics…
A novel approach based on dynamic thermal vibration is proposed to calculate the heat capacity and thermal expansion coefficient (TEC) for metal crystalline materials from 0K to the melting point. The motion of metal atomic clusters is…
We characterize the high-temperature thermodynamics of rotating bosons and fermions in two- (2D) and three-dimensional (3D) isotropic harmonic trapping potentials. We begin by calculating analytically the conventional virial coefficients…
The phonon dispersions of the bcc and fcc phases of pure iron ({\alpha}-Fe, {\gamma}-Fe and {\delta}-Fe) at ambient pressure were investigated close to the respective phase transition temperatures. In the open bcc structure the transverse…