Related papers: Atomistic mechanisms of binary alloy surface segre…
The interaction between vacancies and edge dislocations in face centered cubic metals (Al, Au, Cu, Ni) is studied at different length scales. Using empirical potentials and static relaxation, atomic simulations give us a precise description…
Kinetic equations model distributions of particles in position-velocity phase space. Often, one is interested in studying the long-time behavior of particles in high-collisional regimes in which an approximate (advection)-diffusion model…
Multi-principal element alloys (MPEAs) are exciting systems showing remarkable properties compared to conventional materials due to their exceedingly large compositional space and spatially varying chemical environment. However, predicting…
The intersection between dislocations and a Ag(111) surface has been studied using an interplay of scanning tunneling microscopy (STM) and molecular dynamics (MD). Whereas the STM provides atomically resolved information about the surface…
Employing density functional theory calculations we explore initial stage of competitive alloying of co-deposited silver and indium atoms into a silicon surface. Particularly, we identify respective adsorption positions and activation…
Nanoparticle surface structural dynamics is believed to play a significant role in regulating functionalities such as diffusion, reactivity, and catalysis but the atomic-level processes are not well understood. Atomic resolution…
Dewetting of a binary alloy thin film is studied using a continuum many-parameter model that accounts for the surface and bulk diffusion, the bulk phase separation, the surface segregation and the particles formation. Analytical solution is…
The study of alloys using computational methods has been a difficult task due to the usually unknown stoichiometry and local atomic ordering of the different structures experimentally. In order to combat this, first-principles methods have…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
The nanocrystalline-amorphous textures are commonly observed in the coatings synthesized by energetic deposition.This work reports a theoretical study towards binary Cu-C phase separation.By performing a MD simulation using the LAMMPS…
Atomic diffusion at nanometer length scale may differ significantly from bulk diffusion, and may sometimes even exhibit counterintuitive behavior. In the present work, taking Cu/Ni as a model system, a general phenomenon is reported which…
Segregation engineering has emerged as a promising pathway towards designing thermally stable nanocrystalline alloys with enhanced mechanical properties. However, the compositional and processing space for solute stabilized microstructures…
The influence of lateral adsorbate diffusion on the dynamics of the first-order phase transition in a two-dimensional Ising lattice gas with attractive nearest-neighbor interactions is investigated by means of kinetic Monte Carlo…
Imaging individual vacancies in solids and revealing their interactions with solute atoms remains one of the frontiers in microscopy and microanalysis. Here we study a creep-deformed binary Ni-2 at.% Ta alloy. Atom probe tomography reveals…
Structure and reaction studies with a method of antisymmetrized molecular dynamics (AMD) were reviewed. Applications of time-independent and time-dependent versions of the AMD were described. In applications of time-independent AMD to…
We present a modified simulated annealing method with a dynamical choice of the cooling temperature. The latter is determined via a closed-loop control and is proven to yield exponential decay of the entropy of the particle system. The…
The miniaturization of electronic devices brings severe challenges in the deposition of metal interconnects in back end of line processing due to a continually decreasing volume available for metal deposition in the interconnect via. Cu is…
The present work investigates the atomic interactions among Cu, Al, and Ni elements in bcc-iron matrix, focusing on the formation mechanism of nano-sized core-shell Cu precipitates. Using a combination of atom probe tomography (APT),…
We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape…
We study the formation of nanostructures with alternating stripes composed of bulk-immiscible adsorbates during submonolayer heteroepitaxy. We evaluate the influence of two mechanisms considered in the literature: (i) strain relaxation by…