Related papers: Atomistic mechanisms of binary alloy surface segre…
Interstitial diffusion is a pivotal process that governs the phase stability and irradiation response of materials in non-equilibrium conditions. In this work, we study sluggish and chemically-biased interstitial diffusion in Fe-Ni…
Within the atom-vacancy exchange mechanism in a nearest-neighbor interaction model we investigate the kinetics of surface-induced ordering processes close to the (001) surface of an fcc A_3B-alloy. After a sudden quench into the ordered…
The temporal evolution of ordered gamma prime (L12)-precipitates precipitating in a disordered gamma(f.c.c.) matrix is studied in extensive detail for a Ni-12.5 Al at.% alloy aged at 823 K (550 oC), for times ranging from 0.08 to 4096 h.…
Radiation-induced segregation (RIS) and chemical redistribution in structural alloys can significantly degrade material performance, ultimately leading to failure. In this study, building on previous work by the authors [1], we investigate…
We consider the disordering dynamics of an interacting binary alloy with a small admixture of vacancies which mediate atom-atom exchanges. Starting from a perfectly phase-segregated state, the system is rapidly heated to a temperature in…
We present a first-principles atomistic thermodynamics framework to describe the structure, composition and segregation profile of an alloy surface in contact with a (reactive) environment. The method is illustrated with the application to…
Surface termination and interfacial interactions are critical for advanced solid-state quantum applications. In this paper, we demonstrate that atomic layer deposition (ALD) can both provide valuable insight on the chemical environment of…
Molecular dynamics (MD) simulations were employed with empirical potentials to study the effects of multilayer interfaces and interface spacing in Al-Ti nanolayers. Several model interfaces derived from stacking of close-packed layers or…
Kinetic Monte Carlo (KMC) is a powerful method for simulation of diffusion processes in various systems. The accuracy of the method, however, relies on the extent of details used for the parameterization of the model. Migration barriers are…
Nanoindentation is a powerful tool capable of providing fundamental insights of material elastic and plastic response at the nanoscale. Alloys at nanoscale are particularly interesting as the local heterogeneity and deformation mechanism…
In our earlier study of Ag island coarsening on Ag(111) surface using kinetic Monte Carlo (KMC) simulations we found that during early stages coarsening proceeds as a sequence of selected island sizes resulting in peaks and valleys in the…
While developing nuclear materials, predicting their behavior under long-term irradiation regimes spanning decades poses a significant challenge. We developed a novel Kinetic Monte Carlo (KMC) model to explore the precipitation behavior of…
Mixed-quantum classical (MQC) methods for simulating the dynamics of molecules at metal surfaces have the potential to accurately and efficiently provide mechanistic insight into reactive processes. Here, we introduce simple two-dimensional…
The vacancy concentration at finite temperatures is studied for a series of (CoCrFeMn)$_{1-x_\mathrm{Ni}}$Ni$_{x_\mathrm{Ni}}$ alloys by grand-canonical Monte-Carlo (MC) simulations. The vacancy formation energies are calculated from a…
Surface phenomena are increasingly becoming important in exploring nanoscale materials growth and characterization. Consequently, the need for atomistic based simulations is increasing. Nevertheless, relying entirely on quantum mechanical…
We study the role of static and dynamical Coulomb correlation effects on the electronic and magnetic properties of individual Mn, Fe and Co adatoms deposited on the CuN surface. For these purposes, we construct a realistic Anderson model,…
One of issues arising in materials science is a behavior of non-equilibrium point defects in the atomic lattice, which defines the rates of chemical reactions and relaxation processes as well as affects the physical properties of solids. It…
We have investigated the time evolution of the vacancy-mediated disordering process in binary alloys at finite temperatures. Qualitatively, we monitor the changes in the configurations by taking sequences of snapshots for various…
Aluminum alloys, the most widely utilized lightweight structural materials, predominantly depend on coherent complex-structured nano-plates to enhance their mechanical properties. Despite several decades of research, the atomic-scale…
Computing accurate rate constants for catalytic events occurring at the surface of a given material represents a challenging task with multiple potential applications in chemistry. To address this question, we propose an approach based on a…