Related papers: Understanding defect structures in metal additive …
Simulations of SiC crystal growth using molecular dynamics (MD) have become popular in recent years. They, however, simulate very fast deposition rates, to reduce computational costs. Therefore, they are more akin to surface sputtering,…
This article presents a new and individual way to generate opto-mechanical components by Additive Manufacturing, embedded in an established process chain for the fabrication of metal optics. The freedom of design offered by additive…
The high-pressure dynamics of a computer-modeled silica melt is studied in the framework of the mode-coupling theory of the glass transition (MCT) using static-structure input from molecular-dynamics (MD) computer simulation. The theory…
Metal coordination is ubiquitous in Nature and central in many applications ranging from nanotechnology to catalysis and environmental chemistry. Complex formation results from the subtle interplay between different thermodynamic, kinetic,…
Limited process control can cause metallurgical defect formation and inhomogeneous relative density in laser powder bed fusion manufactured parts. In this study, cylindrical 15-5 PH stainless steel specimens are investigated by computer…
We investigate effects of interactions between substitutional defects on the properties of defect crystals at low temperatures, where defect motion is governed by quantum effects. Both, thermal and dynamical properties are considered. The…
The mechanical performance of Directed Energy Deposition Additive Manufactured (DED-AM) components can be highly material dependent. Through in situ and operando synchrotron X-ray imaging we capture the underlying phenomena controlling…
Unlike molecular crystals, soft self-assembled fibres, micelles, vesicles, etc., exhibit a certain order in the arrangement of their constitutive monomers, but also high structural dynamicity and variability. Defects and disordered local…
We consider the process of precipitation in binary alloys in the presence of mechanical deformation. It is commonly observed that mechanical deformation prior to or during precipitation leads to microstructure with excess defects, which…
We probe four dimensional accelerating black holes with D-brane and build up the notion of metallic holography for spacetime with negative cosmological constant. We explore various thermodynamic entities associated with the boundary QFT at…
Molecules with versatile functionalities and well-defined structures, can serve as building blocks for extreme nanoscale devices. This requires their precise integration into functional heterojunctions, most commonly in the form of…
Based on the Monte Carlo kinetic method, we investigated the formation mechanisms of periodical modulations arising along the length of one-dimensional structures. The evolution of initially cylindrical nanowires/slabs at temperatures lower…
Interacting defect systems are ubiquitous in materials under realistic scenarios, yet gaining an atomic-level understanding of these systems from a computational perspective is challenging - it often demands substantial resources due to the…
In functionally graded materials (FGMs) fabricated using directed energy deposition (DED) additive manufacturing (AM), cracks may form due to interdendritic stress during solidification, the formation of intermetallics, or the buildup of…
Powder bed fusion is a widely used additive manufacturing (AM) process for producing complex, small-batch parts that are impractical to manufacture using conventional methods. However, its broader adoption is hindered by process-induced…
The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the…
Microcanonical molecular dynamics study of the spontaneous alloying(SA), which is a manifestation of fast atomic diffusion in a nano-sized metal cluster, is done in terms of a simple two dimensional binary Morse model. Important features…
In this work, we study the damage in crystalline molybdenum material samples due to neutron bombardment in a primary knock-on atom range of 0.5-10 keV at room temperature. We perform machine learned molecular dynamics (MD) simulations with…
Dynamical heterogeneities in a colloidal fluid close to gelation are studied by means of computer simulations. A clear distinction between some fast particles and the rest, slow ones, is observed, yielding a picture of the gel composed by…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…