Related papers: A second binding model to study diffusion of $Cr$ …
We use new equations for the interstitial impurity diffusion fluxes under strain to study impurity atom redistribution in the vicinity of dislocations. Two levels of simulation are applied. The first one is evaluation of coefficients that…
The interdiffusion of a solvent into a polymer melt has been studied using large scale molecular dynamics and Monte Carlo simulation techniques. The solvent concentration profile and weight gain by the polymer have been measured as a…
Using the method of perturbed angular correlation of gamma rays, diffusional jump-frequencies of probe atoms can be measured through relaxation of the nuclear quadrupole interaction. This was first shown in 2004 for jumps of tracer atoms…
Assuming a vacancy-mediated diffusion, a continuum model for electromigration-driven transport of an embedded atom cluster across a surface terrace of a phase-separating A$_x$B$_{1-x}$ surface alloy, such as fcc AgPt(111), is presented.…
Recent theoretical investigations [Belonoshko et al. Nature Geoscience 10, 312 (2017)] revealed occurrence of concerted migration of several atoms in bcc Fe at inner-core temperatures and pressures. Here, we combine first-principles and…
Estimating composition dependent diffusion coefficients in multicomponent alloys was a longstanding challenge due to limitations in experimental methods. In this study, we have first demonstrated a strategic design of producing only three…
A model for diffusion in liquids that couples the dynamics of tracer particles to a fluctuating Stokes equation for the fluid is investigated in the limit of large Schmidt number. In this limit, the concentration of tracers is shown to…
Refractory high-entropy alloys (RHEAs) have emerged as promising candidates for extreme high-temperature applications, for example, in next-generation turbines and nuclear reactors. In such applications, atomic diffusion critically governs…
We study the kinetics of the redistribution of impurity atoms in the elastic fields of dislocations by computer simulation methods. A work consists of several stages. The first is the simulation of a dislocation core structure with a…
Sustained external forces acting on a material provide additional mechanisms to evolve the state of the system, and these mechanisms do not necessarily obey the microscopic detailed balance. Therefore, standard methods to compute the…
Until recently, it was textbook knowledge that the diffusion coefficients could not be estimated in a multi-component system following the widely practised diffusion couple method. The recently proposed constrained diffusion couple methods…
We employed a recently developed semi-empirical Zr potential to determine the diffusivities in the hcp and bcc Zr via molecular dynamics simulation. The point defect concentration was determined directly from MD simulation rather than from…
We present the results of a systematic study using the density functional theory (within the local density approximation) of the effects of biaxial strain and composition on the self-diffusion of Si and Ge in SiGe alloys diffusing by a…
A few decades earlier, Kirkaldy and Lane proposed an indirect method of estimating the tracer and intrinsic diffusion coefficients in a ternary system (without showing experimental verification), which is otherwise impossible following the…
Hydrogen-vacancy interactions play an important role in governing hydrogen transport and embrittlement in body-centered cubic (BCC) metals. In this study, a multiscale approach combining density functional theory (DFT) and kinetic Monte…
Vacancy diffusion and clustering processes in body-centered-cubic (bcc) Fe are studied using the kinetic activation-relaxation technique (k-ART), an off-lattice kinetic Monte Carlo method with on-the-fly catalog building capabilities. For…
Hydrogen (H) content modifies the creep response of Fe-based alloys by altering thermodynamics of point-defects; here we identify the electronic-structure mechanism underlying this effect. Using spin-polarized first-principles calculations…
This article is devoted to investigation of cation self-diffusion mechanisms, taking place in UO2, UO2+x, and UO2-x crystals simulated under periodic (PBC) and isolated (IBC) boundary conditions using the method of molecular dynamics in the…
Disruption-generated runaway electrons (RE) present an outstanding issue for ITER. The predictive computational studies of RE generation rely on orbit-averaged computations and, as such, they lack the effects from the magnetic field…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…