Related papers: Temperature Dependence of Self-diffusion in Cr2O3 …
First principles density functional theory (DFT) investigation of native interstitials and the associated self-diffusion mechanisms in {\alpha}-Cr2O3 reveals that interstitials are more mobile than vacancies of corresponding species. Cr…
The self-diffusion coefficient of crystalline solids as a function of density and temperature may derive from thermodynamics concepts and an earlier elastic thermodynamic point defect model [P. Varotsos and K. Alexopoulos, Phys. Rev. B 15,…
Understanding the thermal conductivity of chromium doped V2O3 is crucial for optimizing the design of selectors for memory and neuromorphic devices. We utilized the time-domain thermoreflectance technique to measure the thermal conductivity…
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
The critical fluctuations in SrTiO$_3$ near its $105 K$ structural phase transition were studied with triple axis diffractometry using high energy ($\ge 100 keV$) synchrotron radiation in different SrTiO$_3$ crystals with different oxygen…
We analyse the impact of temperature on the diffusion coefficient of an inertial Brownian particle moving in a symmetric periodic potential and driven by a symmetric time-periodic force. Recent studies have revealed the low friction regime…
The self-diffusion process in a dense liquid is influenced by collective particle movements. Extensive molecular dynamics simulations for liquid aluminium and rubidium evidence a crossover in the diffusion coefficient at about $1.4$ times…
X-ray and neutron powder diffraction data as a function of temperature are analyzed for the colossal dielectric constant material CaCu3Ti4O12. The local structure is studied using atomic pair distribution function analysis. No evidence is…
Chromia (Cr2O3) has been extensively explored for the purpose of developing widespread industrial applications, owing to the convergence of a variety of mechanical, physical and chemical properties in one single oxide material. Various…
The temperature-dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the sub-diffusive exponent) are calculated for charges and excitons in one-dimensional systems subject to static and dynamic disorder. These…
The archetypical strongly correlated Mott-phenomena compound V2O3 is known to show a paramagnetic metal-insulator transition driven by doping with chromium atoms and/or (negative) pressure. Via charge self-consistent density-functional…
The grain boundaries, GBs, of corundum Cr2O3 are known to play an important role in the diffusion of ions within the oxide, which is an important phenomenon for the corrosion of the stainless steels. The extent of the growth of oxide layers…
We calculate the temperature-dependent magnetoelectric response of Cr2O3 from first principles. The form of the dominant magnetoelectric coupling is determined using symmetry arguments, its strength is found using ab initio methods, and the…
Using a large scale molecular dynamics computer simulation we investigate the dynamics of a supercooled melt of SiO_2. We find that with increasing temperature the temperature dependence of the diffusion constants crosses over from an…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
The dependence of the electrical conductivity on the oxygen partial pressure is calculated for the prototypical perovskite $\Ba\Ti\O_3$ based on data obtained from first-principles calculations within density functional theory. The…
In their paper [Opt. Mater. 24, 333, 2003], Feldman et al conducted an experimental study of the dynamics of chromium ion valence transformations in Cr,Ca:YAG crystals among the trivalent Cr3+ state, and two tetravalent Cr4+ ones, of…
The oxygen self-diffusion coefficient in UO${_2}$ has been recently studied [Cooper et al. Solid State Ionics 282 (2015) 26-30] over a range of pressures (0-10GPa) and temperatures (300-1900K) by combining molecular dynamics calculations…
Time-of-flight neutron powder diffraction and specific heat measurements were used to study the nature of thermal expansion in rhenium trioxide, an electrically conducting oxide with cubic symmetry. The temperature evolution of the lattice…