Related papers: Light element diffusion in Mg using first principl…
Differential abundances of C, O, Mg, Al, Ca, Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Zn, Y, and Zr were determined from high signal-to-noise VLT/UVES spectra for 25 turnoff stars with -2.4 < [Fe/H] < -1.3. Effective temperatures were obtained from…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
Density functional theory (DFT) calculations of 58 liquid elements at their triple point show that most metals exhibit near proportionality between thermal fluctuations between virial and potential-energy in the isochoric ensemble. This…
We discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies, then employ…
Several general results are derived for diffuse waves in anisotropic solids, including concise expressions for the modal density per unit volume and for the participation factor matrix G. The latter is a second order tensor which describes…
Light forces induced by scattering and absorption in elastic dielectrics lead to local density modulations and deformations. These perturbations in turn modify light propagation in the medium and generate an intricate nonlinear response. We…
Understanding transition metal atoms' intercalation and diffusion behavior in two-dimensional (2D) materials is essential for advancing their potential in spintronics and other emerging technologies. In this study, we used density…
In the last decade Diffusing Wave Spectroscopy (DWS) has emerged as a powerful tool to study turbid media. In this article we develop the formalism to describe light diffusion in general anisotropic turbid media. We give explicit formulas…
Impurity diffusion coefficients are entirely obtained from a low cost classical molecular statics technique (CMST). In particular, we show how the CMST is appropriate in order to describe the impurity diffusion behavior mediated by a…
The diffusion of atoms and radicals on interstellar dust grains is a fundamental ingredient for predicting accurate molecular abundances in astronomical environments. Quantitative values of diffusivity and diffusion barriers usually rely…
Solute segregation in alloys is a key phenomenon which affects various material characteristics such as embrittlement, grain growth and precipitation kinetics. In this work, the segregation energies of Y, Zr, and Nb to a \textgreek{S}5…
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…
The preference for the occupation of solute atoms like B, C, N, and O at various sites in iron is generally explained by the size of the solute and the volume available for the solute atoms to occupy. Such an explanation based on the size…
In nematic liquid crystals light is strongly scattered from director fluctuations. We are interested in the limit where the incoming light wave is scattered many times. Then, the light transport can be described by a diffusion equation for…
Theoretical and experimental investigation of the electronic and magnetic structure of transition metal atoms on an insulating interface with a metallic substrate at low temperatures is quite challenging. In this paper, we show a density…
Anisotropic light transport is extremely common among scattering materials, yet a comprehensive picture of how macroscopic diffusion is determined by microscopic tensor scattering coefficients is not fully established yet. In this work, we…
TThe effects of alloying elements on diffusion pathways and migration energies of interstitial carbon in austenite (f.c.c.) and ferrite (b.c.c.) are studied using density functional theory first-principles calculations. The binding energies…
The elastic tensor provides valuable insight into the mechanical behavior of a material with lattice strain, such as disordered binary alloys. Traditional stress-strain methods have made it possible to compute elastic constants for ordered…
We propose a new model to describe diffusion processes within active deformable media. Our general theoretical framework is based on physical and mathematical considerations, and it suggests to use diffusion tensors directly coupled to…
Molecular dynamics simulations are a powerful tool to study diffusion processes in battery electrolyte and electrode materials. From a single molecular dynamics simulation many properties relevant to diffusion can be obtained, including the…