Atomistic Kinetic Monte Carlo Method Research Articles

Simulation of Diffusion in FCC NiFe Binary Alloys Using Kinetic Monte Carlo Method

The use of the atomistic kinetic Monte Carlo method was explored to examine the vacancy-mediated diffusion in fcc NiFe binary alloy. Relevant energetic and kinetic parameters were calculated from density functional theory, and these were used to parametrize a pair interaction model for determination of environment-dependent diffusion barriers. Kinetic Monte Carlo simulations were performed to compute the tracer diffusivities as functions of composition and temperature. Calculations for pure Ni and for Ni with dilute amount of Fe yielded results that compare well with experiments. With increasing amount of Fe, the model predicts a slight reduction in the diffusivity of Fe. This trend was examined on the basis of the neighbor pair interactions between atoms.

The behavior of small helium clusters near free surfaces in tungsten

The results of a computational study of helium–vacancy clusters in tungsten are reported. A recently developed atomistic kinetic Monte Carlo method employing empirical interatomic potentials was used to investigate the behavior of clusters composed of three interstitial-helium atoms near {111}, {110} and {100} free surfaces. Multiple configurations were examined and the local energy landscape was characterized to determine cluster mobility and the potential for interactions with the surface. The clusters were found to be highly mobile if far from the surface, but were attracted and bound to the surface when within a distance of a few lattice parameters. When near the surface, the clusters were transformed into an immobile configuration due to the creation of a Frenkel pair; the vacancy was incorporated into what became a He3–vacancy complex. The corresponding interstitial migrated to and became an adatom on the free surface. This process can contribute to He retention, and may be responsible for the observed deterioration of the plasma-exposed tungsten surfaces.

Kinetic Monte Carlo Simulation of CO Adsorption on Sulfur-Covered Pd(100)

The use of atomistic Kinetic Monte Carlo method was explored to examine the influence of sulfur poisoning on CO adsorption on Pd(100) surface. The model explicitly incorporates key elementary processes such as CO adsorption and CO desorption including diffusion of surface CO and S species. Relevant energetic and kinetic parameters were derived using information calculated from density functional theory as a starting point. Kinetic Monte Carlo simulation was performed to determine relevant observables such as CO saturation coverage as a function of amount of preadsorbed sulfur and to predict temperature programmed desorption spectra.

On the mobility of vacancy clusters in reduced activation steels: an atomistic study in the Fe–Cr–W model alloy

Reduced activation steels are considered as structural materials for future fusion reactors. Besides iron and the main alloying element chromium, these steels contain other minor alloying elements, typically tungsten, vanadium and tantalum. In this work we study the impact of chromium and tungsten, being major alloying elements of ferritic Fe–Cr–W-based steels, on the stability and mobility of vacancy defects, typically formed under irradiation in collision cascades. For this purpose, we perform ab initio calculations, develop a many-body interatomic potential (EAM formalism) for large-scale calculations, validate the potential and apply it using an atomistic kinetic Monte Carlo method to characterize the lifetime and diffusivity of vacancy clusters. To distinguish the role of Cr and W we perform atomistic kinetic Monte Carlo simulations in Fe–Cr, Fe–W and Fe–Cr–W alloys. Within the limitation of transferability of the potentials it is found that both Cr and W enhance the diffusivity of vacancy clusters, while only W strongly reduces their lifetime. The cluster lifetime reduction increases with W concentration and saturates at about 1–2 at.%. The obtained results imply that W acts as an efficient ‘breaker’ of small migrating vacancy clusters and therefore the short-term annealing process of cascade debris is modified by the presence of W, even in small concentrations.

Solving the Puzzle of⟨100⟩Interstitial Loop Formation in bcc Iron

The interstitial loop is a unique signature of radiation damage in structural materials for nuclear and other advanced energy systems. Unlike other bcc metals, two types of interstitial loops, 1/2<111> and <100>, are formed in bcc iron and its alloys. However, the mechanism by which <100> interstitial dislocation loops are formed has remained undetermined since they were first observed more than fifty years ago. We describe our atomistic simulations that have provided the first direct observation of <100> loop formation. The process was initially observed using our self-evolving atomistic kinetic Monte Carlo method, and subsequently confirmed using molecular dynamics simulations. Formation of <100> loops involves a distinctly atomistic interaction between two 1/2<111> loops, and does not follow the conventional assumption of dislocation theory, which is Burgers vector conservation between the reactants and the product. The process observed is different from all previously proposed mechanisms. Thus, our observations might provide a direct link between experiments and simulations and new insights into defect formation that may provide a basis to increase the radiation resistance of these strategic materials.

Physical atomistic kinetic Monte Carlo modeling of Fermi-level effects of species diffusing in silicon

An accurate physically based Fermi-level modeling approach, amenable to be implemented in an atomistic process simulator, is reported. The atomistic kinetic Monte Carlo method is used for point and extended defects, in conjunction with a quasiatomistic, continuum approach treatment for carrier densities. The model implements charge reactions and electric bias according to the local Fermi level, pairing and break-up reactions between particles, clustering-related dopant deactivation, and Fermi-level-dependent solubility. We derive expressions that can be used as a bridge between the continuum and the atomistic frameworks. We present the implementation of two common dopants, boron and arsenic, using parameters that are in agreement with both ab initio calculations and experimental results.

Physical modeling of Fermi-level effects for decanano device process simulations

We report on a physically based Fermi-level modeling approach designed to be accurate and yet amenable to be implemented in a device-size process simulator. We use an atomistic kinetic Monte Carlo method in conjunction with a continuum treatment for carrier densities. The model includes: (i) charge reactions and electric bias according to the local Fermi-level; (ii) pairing and break-up reactions involving charged particles; (iii) clustering-related dopant deactivation; and (iv) Fermi level-dependent solubility. Degenerated statistics, band-gap narrowing, and damage-induced electrical compensation are also included. The parameters used for charged particles are in agreement with ab initio calculations and experimental results. This modeling scheme has proved to be very computationally efficient for realistic device-dimension process simulations. We present an illustrative set of simulation results for two common dopants, boron and arsenic, and discuss the potential of this approach for accurate process simulation of decanano CMOS devices.