Related papers: Atomistic mechanisms of binary alloy surface segre…
Direct comparison of scanning tunneling microscopy and high resolution core level photo-emission experiments provides a rationale for the mechanism of formation of a two dimensional (2D) binary alloy (1/3 mono-layer (ML) Sn(1-…
The detailed mechanism of bonding in the cold spray process has remained elusive for both experimental and theoretical parties. Adiabatic shear instability and hydrodynamic plasticity models have been so far the most popular explanations.…
Metals which can form intermetallic compounds by an exothermic reaction constitute a class of reactive materials with multiple applications. Ni-Al laminates of thin alternating layers are being considered as model nanometric metallic…
Copper (Cu) segregation in medium and high-entropy alloys (M/HEAs) has shown significant influence on alloy properties. In this study, we investigate the effect of Cu segregation on evolution of irradiation-induced defects in FeNiCu, a…
We have adapted classical molecular dynamics to study the structural and dynamical properties of amorphous silica surfaces. Concerning the structure, the density profile exhibits oscillations perpendicularly to the surface as observed in…
Data scarcity remains a central challenge in materials discovery, where finding meaningful descriptors and tuning models for generalization is critical but inherently a discrete optimization problem prone to multiple local minima…
Strongly coupled dissipative optical cavities with nonlinear interactions give new opportunities to explore symmetry breaking phenomena and phase transitions, Josephson dynamics and quantum criticality. Among the different experimental…
A new approach that is a combination of classical thermodynamics and macroscopic kinetics is offered for studying the nucleation kinetics in condensed binary solutions. The theory covers the separation of liquid and solid solutions…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
The kinetic processes in nanoparticle-based catalysis are dominated by large fluctuations and spatiotemporal heterogeneities, in particular for diffusion-influenced reactions which are far from equilibrium. Here, we report results from…
We have calculated the migration barriers for surface diffusion on Tungsten. Our results form a self-sufficient parameterization for Kinetic Monte Carlo simulations of arbitrarily rough atomic tungsten surfaces, as well as nanostructures…
Mixing two chemical elements at the surface of a substrate is known to produce rich phase diagrams of surface alloys. Here, we extend the concept of surface alloying to the case where the two constituent elements are not both atoms, but…
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…
Based on the parameters from published ab-inito theoretical and experimental studies, and combining Molecular Dynamics (MD) and kinetic Monte Carlo (KMC) simulations, a framework of multi-scale modeling is developed to investigate the…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
A novel quantum dynamical method to simulate vibronic reaction dynamics in molecules at metal surfaces is proposed. The method is based on the hierarchical quantum master equation approach and uses a discrete variable representation of the…
High velocity impact between crystalline surfaces is important for a range of material phenomena, yet a fundamental understanding of the effect of surface structure, energetics and kinetics on the underlying thermo-mechanical response…
A molecular-dynamics thermal annealing model is proposed to investigate the mechanisms involved in picosecond pulsed laser ablation of crystalline silicon. In accordance with the thermal annealing model, a detailed description of the…
Phase separation and coarsening is a phenomenon commonly seen in binary physical and chemical systems that occur in nature. Often times, thermal fluctuations, modeled as stochastic noise, are present in the system and the phase segregation…