相关论文: A Computational Study of Yttria-Stabilized Zirconi…
The bulk self diffusion of the ethylammonium cation and the nitrate anion can both be described by respective single diffusion coefficients. Diffusion of the anion is 1.7 times higher than that of the cation. This indicates no tight…
In this talk, which popularizes some of our recent work, we provide novel insights into the bulk properties of light chiral quarks in a fixed Euclidean volume (e.g. lattice QCD). We show that the spontaneous breakdown of chiral symmetry…
We have simulated the ultra-high-temperature ceramic zirconium carbide (ZrC) in order to predict electron and phonon scattering properties, including lifetimes and transport. Our predictions of heat and charge conductivity, which extend to…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
A classical molecular static technique (CMST) and DFT calculations using SIESTA, are employed here to characterize the self diffusion and the tracer solute diffusion in the bulk of BCC diluted $FeCr$ alloy driven by both vacancy and…
DC electrical degradation as a form of dielectric and resistance breakdown is a common phenomenon in thin-film devices including resistance-switching memory. To obtain design data and to probe the degradation mechanism, highly accelerated…
Cubic structure is one of the most commonly found structures for oxides at high temperature. As the temperature is lowered only a handful of these oxides exhibit ferroelectricity which is rather surprising. In this paper, we use the example…
How impurity atoms move through a crystal is a fundamental and recurrent question in materials. The previous understanding of oxygen diffusion in titanium relied on interstitial lattice sites that were recently found to be unstable, making…
We present a theoretical study of the impact of oxygen diffusion in oxide crystals on metal dopants ionic state and the conduction type under dynamic changes. The slow changes under thermal equilibrium are provided in a companion, Part I…
By means of analytical calculations and numerical simulations we study the diffusion properties in quasi-two-dimensional structures with two exciton subsystems with an exchange between them. The experimental realisation is possible in…
Additive manufacturing represents a revolution due to its unique capabilities for freeform fabrication of near net shapes with strong reduction of waste material and capital cost. These unfair advantages are especially relevant for…
Recent work by Levitan et al has expanded the long-term photometric database for AM CVn stars. In particular, their outburst properties are well-correlated with orbital period, and allow constraints to be placed on the secular mass transfer…
Zirconium and its alloys are extensively used as cladding material in nuclear reactors. They are vulnerable to hydrogen degradation under the harsh service conditions of the reactors, which necessitates continuous monitoring for the hydride…
Crystal structures play a vital role in determining materials properties. In Li-ion cathodes, the crystal structure defines the dimensionality and connectivity of interstitial sites, thus determining Li-ion diffusion kinetics. While a…
Li-ion conductivity is one of the essential properties that determine the performance of cathode materials for Li-ion batteries. Here, using the density functional theory, we investigate the polaron stability and its effect on the Li-ion…
In a standard, steady, thin accretion disc, the radial distribution of the dissipation of the accretion energy is determined simply by energy considerations. Here we draw attention to the fact that while the (quasi-)steady discs in dwarf…
We report a first-principles study of vacancy-induced self-diffusion in crystalline silicon. Starting form a fully relaxed configuration with a neutral vacancy, we proceed to search for local diffusion paths. The diffusion of the vacancy…
We present a search for excess mid-IR emission due to circumbinary material in the orbital plane of cataclysmic variables (CVs). Our motivation stems from the fact that the strong braking exerted by a circumbinary (CB) disc on the binary…
The trapped-ion quantum charge-coupled device (QCCD) architecture is a leading candidate for advanced quantum information processing. In current QCCD implementations, imperfect ion transport and anomalous heating can excite ion motion…
Understanding the electronic charge distribution around oxygen vacancies in transition metal and rare earth oxides is a scientific challenge of considerable technological importance. We show how significant information about the charge…