Related papers: Temperature Dependence of Self-diffusion in Cr2O3 …
We report the results of the X-ray diffraction study of B2O3 glass in the pressure interval up to 10 GPa in the 300-700 K temperature range, the results of in-situ volumetric measurements of the glass at pressures up to 9 GPa at room…
The temperature behaviour in the range 22\degree C to 500\degree C of the dielectric permittivity in the infrared range is investigated for CaF2, BaF2 and Al2O3 through reflectivity measurements. The dielectric permittivity is retrieved by…
The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…
Layered-antiferromagnetic compound CuCrS2 has been prepared by different methods. The analysis of X-ray diffraction patterns of different samples gave significant amount of vacancy-disorder of Cr-atoms within the layers. Extended period of…
Calcium fluoride (fluorspar, CaF2 ) is of consummate importance for the manufacturing of optical components. In many cases, its wide transmission band eliminates the need for antireflective coatings. It is thus of interest to study its…
Recent experiments on van der Waals antiferrmagnets such as CrI3, CrCl3 and MnPS3 have shown that using atomically thin layers as tunnel barriers and measuring the temperature ($T$) and magnetic field ($H$) dependence of the conductance…
A practical correction formula relating the self-diffusion coefficient of dense liquids from molecular dynamics simulations with periodic boundary conditions to the self-diffusion coefficient in the thermodynamic limit is discussed. This…
Dislocation core chemistry in oxides critically influences mechanical behavior and functionality; yet the evolution of core chemistry during the dislocation motion in them has not been directly observed. Here, using SrTiO3 as a model…
The spreading of a cloud of independent Brownian particles typically proceeds more effectively at higher temperatures, as it derives from the commonly known Sutherland-Einstein relation for systems in thermal equilibrium. Here, we report on…
Using molecular dynamics computer simulations, we investigate the dynamics of the rotational degrees of freedom in a supercooled system composed of rigid, diatomic molecules. The interaction between the molecules is given by the sum of…
Rolling of a small sphere on a solid support is governed by a non-linear friction that is akin to the Coulombic dry fiction. No motion occurs when the external field is weaker than the frictional resistance. However, with the intervention…
Oxygen self-diffusion is key to understanding stoichiometry and defect structures in oxide nuclear fuels. Experimentally, low activation-barrier oxygen migration was found in ThO$_2$, a candidate nuclear fuel, possibly due to short-circuit…
Hole formation in a polycrystalline Ni film on an $\alpha$-Al$_2$O$_3$ substrate coupled with a continuum diffusion analysis demonstrates that Ni diffusion along the Ni/$\alpha$-Al$_2$O$_3$ interface is surprisingly fast. Ab initio…
Diffusion in a multidimensional energy surface with minima and barriers is a problem of importance in statistical mechanics and also has wide applications, such as protein folding. To understand it in such a system, we carry out theory and…
A theoretical approach to describing transport of an entire ensemble of clusters with different sizes as a single species in gas has been developed. The major assumption is an existence of local partial chemical equilibrium between the…
Deuteration is sensitive to environmental conditions in star-forming regions. To investigate NH$_2$D chemistry, we compared the spatial distribution of ortho-NH$_2$D $1_{11}^s-1_{01}^a$, NH$_3$(1,1) and NH$_3$(2,2) in 12 late-stage massive…
The surface of a Cr2O3 (0001) film epitaxially grown on Cr undergoes an unusual reentrant sequence of structural phase transitions. In order to understand the underlying microscopic mechanisms, the structural and magnetic properties of the…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under thermal equilibrium. Oxygen vacancy formation acting as a shallow, double-electronic donor is…
Point defects affect material properties by altering electronic states and modifying local bonding environments. However, high-throughput first-principles simulations of point defects are costly due to large simulation cells and complex…
Thermal transport properties of amorphous carbon has attracted increasing attention due to its extreme thermal properties: It has been reported to have among the highest thermal conductivity for bulk amorphous solids up to $\sim$ 37…