Related papers: First-principles study of temperature-dependent di…
We present calculations of free energy barriers and diffusivities as functions of temperature for the diffusion of hydrogen in bcc-Fe. This is a fully quantum mechanical approach since the total energy landscape is computed using a new self…
We present a study of static and frequency-dependent diffusion with anisotropic thermally activated transition rates in a two-dimensional bond percolation system. The approach accounts for temperature effects on diffusion coefficients in…
Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes…
The incorporation and diffusion of helium (He) with and without intrinsic vacancy defects in cubic ZrO$_{2}$ are investigated through first-principles total-energy calculations, in which the projector-augmented-wave (PAW) method with the…
The temperature dependence of the diffusion coefficient of particles is studied on lattices with disorder. A model is investigated with both trap and barrier disorder that was introduced before by Limoge and Bocquet (1990 Phys. Rev. Lett.…
We perform the first simultaneous Bayesian inference of the temperature-dependent heavy-quark spatial diffusion coefficient $2\pi T\mathcal{D}_s$ and the scaled jet transport coefficient $\hat{q}/T^3$ in the quark-gluon plasma, utilizing…
Ab-initio calculations of charge transport properties in materials without adjustable parameters have provided microscopic insights into electron-phonon interactions which govern charge transport properties. Other transport properties such…
Motivated by the needs of atomic tritium sources for neutrino mass experiments and Doppler-free two-photon 1S-2S spectroscopy in atomic deuterium and tritium, we present calculations of energy-dependent elastic scattering cross sections of…
First-principles density-functional theory has been used to investigate equilibrium geometries, total energies, and diffusion barriers for H as an interstitial impurity absorbed in $\alpha$-Fe. Internal strains/stresses upon hydrogen…
The diffusion of tungsten in {\alpha}-iron is important for the application of ferritic-iron alloys to thermal power plants. These data, over a wide temperature range across the Curie temperature, have been recently reported. We show that…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Turbulent, relativistic nonthermal plasmas are ubiquitous in high-energy astrophysical systems, as inferred from broadband nonthermal emission spectra. The underlying turbulent nonthermal particle acceleration (NTPA) processes have…
Time-dependent Bose-Einstein condensate (BEC) formation in ultracold atoms is investigated in a nonlinear diffusion model. For constant transport coefficients, the model has been solved analytically. Here, we extend it to include…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
We build a predictive theory for the evolution of mixture of helium and supercooled helium at low temperature. The absolute temperature and the volume fraction of helium, which is dominant at temperature larger than the phase change…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
We calculate the drag and diffusion coefficients in low temperature QED plasma and go beyond the leading order approximation. The non-Fermi-liquid behavior of these coefficients are clearly revealed. We observe that the subleading…
Static and dynamical properties of elastic phase transitions under the influence of short--range defects, which locally increase the transition temperature, are investigated. Our approach is based on a Ginzburg--Landau theory for…