Related papers: Quantized grain boundary states promote nanopartic…
Extracting the grain size from the microscopic images is a rigorous task involving much human expertise and manual effort. While calculating the grain size, we will be utilizing a finite number of particles which may lead to an uncertainty…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
Annealing has been extensively used to control crystal growth and physical properties of materials with unfortunately unclear mechanism and quantitative correlations. Here we present the "annealing temperature - grain size - band gap"…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
We describe a molecular dynamics framework for the direct calculation of the short-ranged structural forces underlying grain-boundary premelting and grain-coalescence in solidification. The method is applied in a comparative study of (i) a…
The self-organized growth of Co nanoparticles with 10 nm periodicity was achieved at room temperature on a Ag(001) surface patterned by an underlying dislocation network, as shown by real time, in situ Grazing Incidence Small and Wide Angle…
Rapid solidification experiments on thin film aluminum samples reveal the presence of lattice orientation gradients within crystallizing grains. To study this phenomenon, a single-component phase-field crystal (PFC) model that captures the…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
Coupled grain boundary (GB) motion has been studied in a two-dimensional tricrystal where a cylindrical grain is embedded at the center of the planar GB of a large bicrystal. Kinetic relations for GB dynamics, grain orientations, and…
A R&D program is developed at the ALTO facility to provide new beams of exotic neutron-rich nuclei, as intense as possible. In the framework of European projects, it has been shown that the use of refractory targets with nanometric…
We report the chemical synthesis of Fe-core/Au-shell nanoparticles by a reverse micelle method, and the investigation of their growth mechanisms and oxidation-resistant characteristics. The core-shell structure and the presence of the Fe &…
This work studies the likely dust seeding processes arising from alkali metal and alkaline earth ionisation, epoxidation (epoxide bond formation via oxygen atom insertion into C=C bonds), and grain charge disproportionation (the existence…
The microstructural evolution at and near pre-existing grain boundaries (GBs) and dislocations in materials under high radiation doses is still poorly understood. In this work, we use the creation relaxation algorithm (CRA) developed for…
Amorphous solids, confined on the nano-scale, exhibit a wealth of novel phenomena yet to be explored. In particular, the response of such solids to a mechanical load is not well understood and, as has been demonstrated experimentally, it…
This paper presents an overview of recent computer simulations of grain boundary (GB) diffusion focusing on atomistic understanding of diffusion mechanisms. At low temperatures when GB structure is ordered, diffusion is mediated by point…
Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…
We report an easy and broadly applicable method for the controlled self-assembly of atomically precise Au32(nBu3P)12Cl8 nanoclusters into micro-crystals. This enables the determination of emergent optoelectronic properties resulting from…
Proteinaceous aggregation occurs through self-assembly-- a process not entirely understood. In a recent article [1], an analytical theory for amyloid fibril growth via secondary rather than primary nucleation was presented. Remarkably, with…
Global geometry optimization and time-dependent density functional theory calculations have been used to study the structural evolution and optical properties of (AgAu)n (n=2-6) nanoalloys both as individual clusters and as clusters…