Related papers: Temperature Dependence of Self-diffusion in Cr2O3 …
We employ matrix product state simulations to study energy transport within the non-integrable regime of the one-dimensional $\mathbb{Z}_3$ chiral clock model. To induce a non-equilibrium steady state throughout the system, we consider open…
We deduce a model relevant for the description of the ferromagnetic half-metal Chromium dioxide ($CrO_{2}$), widely used in magnetic recording technology. The model describes the effect of dynamical, local orbital correlations arising from…
The paper studies the overdamped motion of Brownian particles in a tilted sawtooth potential. The dependencies of the diffusion coefficient and coherence level of Brownian transport on temperature, tilting force, and the shape of the…
Tracer diffusion of the substitutional components in (CoCrFeNiMn)$_{1-x}$C$_x$ high-entropy alloys with x = 0.002, 0.005 and 0.008 (in at. fractions) is measured at elevated temperatures from 1173 to 1373 K. Two different characteristic…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
We discuss the dependence of self- and interdiffusion coefficients on temperature and composition for two prototypical binary metallic melts, Al-Ni and Zr-Ni, in molecular-dynamics (MD) computer simulations and the mode-coupling theory of…
We report investigation of phonons and oxygen diffusion in Bi2O3 and (Bi0.7Y0.3)2O3. The phonon spectra have been measured in Bi2O3 at high temperatures up to 1083 K using inelastic neutron scattering. Ab-initio calculations have been used…
Li containing transition metal oxides are known as good ionic conductors. Performing classical molecular dynamics simulations, the diffusion behavior of Li ions is investigated in crystalline and amorphous phases with the stoichiometries…
The intrinsic optical properties and peculiarities of the energy structure of hafnium dioxide largely determine the prospects for applying the latter in new generation devices of optoelectronics and nanoelectronics. In this work, we have…
Largely motivated by a number of applications, the dispersion ($C_3$) coefficients for the interaction of a Cs atom with different material media such as Au (metal), Si (semiconductor) and various dielectric surfaces like SiO$_2$,…
Ab initio molecular dynamics simulations are employed to investigate the dominant migration mechanism of the gallium vacancy in gaas as well as to assess its free energy of formation and the rate constant of gallium self-diffusion. our…
Small ruby crystals were grown by the Czochralski technique in different atmospheres and their actual chromium content was analysed by a wet chemical method. The chromium distribution coefficient k was found to be strongly dependent on…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
Understanding the diffusion of oxygen vacancies in oxides under different external stimuli is crucial for the design of ion-based electronic devices, improve catalytic performance, etc. In this manuscript, using an external electric field…
We present the results of a series of calculations studying the collapse of molecular cloud cores performed using a three-dimensional smoothed particle hydr odynamics code with radiative transfer in the flux-limited diffusion approximation.…
Defect engineering offers an important route to property tuning of nanostructured coatings for advanced applications. Transition metal nitrides, such as CrN, are widely used for their mechanical resilience, but their nitrogen-rich analogue…
We investigate the dynamics of an overdamped Brownian particle moving in a washboard potential with space dependent friction coefficient. Analytical expressions have been obtained for current and diffusion coefficient. We show that the…
The electronic structure and magnetism of chromia (corundum-type Cr2O3) are studied using full-potential first-principles calculations. The electronic correlations are included within the LSDA+U method. The energies of different magnetic…
We report on the crystallographic information such as lattice parameters, atomic positions, bond lengths and angles, and local crystalline distortion size and mode of single-crystal YCrO$_3$ compound by a high-resolution synchrotron X-ray…
We have grown a YCrO$_3$ single crystal by the floating-zone method and studied its temperature-dependent crystalline structure and magnetization by X-ray powder diffraction and PPMS DynaCool measurements. All diffraction patterns were well…