Related papers: Hydrogen in $\alpha$-iron: stress and diffusion
To simulate the transient enhanced diffusion near the surface or interface, a set of equations describing the impurity diffusion and quasichemical reactions of dopant atoms and point defects in ion-implanted layers is proposed and analyzed.…
The changes in the optical transmission of thin vanadium layers upon hydrogen absorption are found to be dominated by the volume changes of the layers and not directly linked to concentration. This effect is demonstrated by utilising the…
In condensed matter, scattering processes determine the transport of charge carriers. In case of heterostructures, interfaces determine many dynamic properties like charge transfer and transport and spin current dynamics. Here we discuss…
We present the first measurements of inter-subband absorption of microwaves in surface electrons on liquid helium subjected to perpendicular magnetic field B. In quantizing B, the power absorption shows intermittent regions of enhanced and…
We consider how the infrared intensity of an O-H stretch in a hydrogen bonded complex varies as the strength of the H-bond varies from weak to strong. We obtain trends for the fundamental and overtone transitions as a function of…
Hydrogen is a promising candidate for the light element in terrestrial planetary cores. Its incorporation into iron causes significant volume expansion, leading to a substantial density deficit. Although extensive studies have been…
We studied the diffusion coefficient of hot electrons of GaN crystals in moderate electric (1...10 kV/cm) and magnetic (1...4 T) fields. Two configurations, parallel and crossed fields, are analysed. The study was carried out for…
Theoretical calculations based on density functional theory have made significant contributions to our understanding of metal oxides, their surfaces, and the binding of molecules at these surfaces. In this paper we investigate the binding…
We have studied diffusion pathways of a silyl radical adsorbed on the hydrogenated Si (100)-(2x1) surface by density-functional theory. The process is of interest for the growth of crystalline silicon by plasma-enhanced chemical vapor…
The adsorption and diffusion of F2 molecules on pristine graphene have been studied using first-principles calculations. For the diffusion of F2 from molecular state in gas phase to the dissociative adsorption state on graphene surface, a…
Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research…
The diffusivity of tagged particles is demonstrated to be very heterogeneous on time scales comparable to or shorter than the $\alpha$ relaxation time $\tau_{\alpha}$ ($\cong$ the stress relaxation time) in a highly supercooled liquid via…
We use density functional theory (DFT) with the generalized gradient approximation (GGA) and our first-principles extrapolation method for accurate chemisorption energies {[Mason {\em et al.}, Phys. Rev. B {\bf 69}, 161401R (2004)]} to…
This chapter starts with a summary of the atomistic processes that occur during epitaxy. We then introduce density functional theory (DFT) and describe its implementation into state-of-the-art computations of complex processes in condensed…
We present an investigation into diffusion models for molecular generation, with the aim of better understanding how their predictions compare to the results of physics-based calculations. The investigation into these models is driven by…
High entropy alloys (HEAs) are considered as a novel class of materials with a large number of components available in nearly equatomic proportions. One of the characteristic properties of HEAs was believed to be so-called "sluggish"…
We investigate the adsorption of chlorine on the Cu(111) surface with full potential all-electron density functional calculations. Chlorine adsorption at the fcc hollow sites is slightly preferred over that at the hcp hollow. The adsorption…
We test the applicability of density functional theory (DFT) to spectral perturbations taking an example of a Cs atom surrounded by superfluid helium. The atomic DFT of helium is used to obtain the distribution of helium atoms around the…
We propose a thermodynamically consistent general-purpose model describing diffusion of a solute or a fluid in a solid undergoing possible phase transformations and damage, beside possible visco-inelastic processes. Also heat…
Motivated by the long-debated question about the internal stability of the electron, the force densities acting on the charge density of the 1s electron in the H atom are investigated. The problem is mapped onto the canonical formalism for…