Related papers: Diffusion behavior in diluted ($Fe,Cr$) alloys: An…
This research establishes a systematic, high-throughput computational framework for designing radiation-resistant, dilute ternary copper-based alloys by addition of solutes that bind to vacancies and reduce their mobility, thus promoting…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
We examine the interdiffusion in multicomponent systems using the approach analogically to one developed earlier for description of interdiffusion in binary alloys. This approach in opposite to traditional theory, takes into consideration…
Miscible tracer dispersion measurements in transparent model fractures with different types of wall roughness are reported. The nature (Fickian or not) of dispersion is determined by studying variations of the mixing front as a function of…
Carbon and nitrogen impurity transport coefficients are determined from gas puff experiments carried out during repeat L-mode discharges on the Mega-Amp Spherical Tokamak (MAST) and compared against a previous analysis of helium impurity…
The development of long range order in nickel-chromium alloys is of great technological interest but the kinetics and mechanisms of the transformation are poorly understood. The present research utilizes a combined computational and…
There have been increasing reports that the diffusion coefficient of macromolecules depends on time and fluctuates randomly. Here, a novel method to elucidate the fluctuating diffusivity from trajectory data is developed. The time-averaged…
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…
A rigorous understanding of the thermodynamic properties of point defects, namely vacancies and self-interstitials, is crucial for the discovery and screening of structural materials in clean energy applications. In this work, we extend a…
The interaction between edge dislocations and Guinier-Preston zones in an Al-Cu alloy was analyzed by means of atomistic simulations. The different thermodynamic functions that determine the features of these obstacles for the dislocation…
A scheme for making ab-initio calculations of the dynamic paramagnetic spin susceptibilities of solids at finite temperatures is described. It is based on Time-Dependent Density Functional Theory and employs an electronic multiple…
In the present work, we use Mach-Zehnder interferometry to thoroughly investigate the drying dynamics of a 2D confined drop of a charged colloidal dispersion. This technique makes it possible to measure the colloid concentration field…
Energy carrier transport and recombination in emerging semiconductors can be directly monitored with optical microscopy, leading to the measurement of the diffusion coefficient (D), a critical property for design of efficient optoelectronic…
Scanning tunneling microscopy combined with molecular dynamics simulations reveal a dislocation-mediated island diffusion mechanism for Cu on Ag(111), a highly mismatched system. Cluster motion is tracked with atomic precision at multiple…
In this work, we investigate the dynamics of the number density fluctuations of a dilute suspension of active particles in a linear viscoelastic fluid. We propose a model for the frequency-dependent diffusion coefficient of the active…
An extensive diffusion analysis is presented for binary Ni-X and ternary Ni-Al-X (X = Cr, Mo, Ta, W, Re) systems, which play a crucial role in microstructural evolution and phase stability in Ni-Al-based superalloys. Specifically, we…
Active room temperature diffusion-less climb of the <a> edge dislocations in model Mg-Al alloys was observed using molecular dynamics simulations. Dislocations on prismatic and pyramidal I planes climb through the basal plane to overcome…
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…
The problems of escape from metastable state in randomly flipping potential and of diffusion in fast fluctuating periodic potentials are considered. For the overdamped Brownian particle moving in a piecewise linear dichotomously fluctuating…
A large diffusive turbulent contribution to the radial impurity transport in Wendelstein 7-X (W7-X) plasmas has been experimentally inferred during the first campaigns and numerically confirmed by means of gyrokinetic simulations with the…