Related papers: A multiscale and multiphysics framework to simulat…
Molecular self-assembly, the function of biomembranes, and the performance of organic solar cells rely on molecular interactions on the nanoscale. The understanding and design of such intrinsic or engineered heterogeneous functional soft…
Freestanding tubular crystals offer a general description of crystalline order on deformable surfaces with cylindrical topology, such as single-walled carbon nanotubes, microtubules, and recently reported colloidal assemblies. These systems…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…
In this review, we present our recent computational work on carbon-based nanostructured composites. These materials consist of carbon crystallites embedded in an amorphous carbon matrix and are modeled here through classical and…
Expanding the library of self-assembled superstructures provides insight into the behavior of atomic crystals and supports the development of materials with mesoscale order. Here we build upon recent findings of soft matter quasicrystals…
We study the crystallization of a colloidal model system in presence of secondary nanoparticles acting as impurities. Using confocal microscopy, we show that the nanoparticles segregate in the grain boundaries of the colloidal polycrystal.…
To evaluate the radiation tolerance of nanocrystalline (NC) materials, the damage effects of Fe and W as typical body-centered cubic (BCC) metals under uniform irradiation are studied by a sequential multi-scale modelling framework. An…
The deliberate control over the spatial arrangement of nanostructures is the desired goal for many applications as e.g. in data storage, plasmonics or sensor arrays. Here we present a novel method to assist the self-assembly process of…
A major challenge in materials science is the determination of the structure of nanometer sized objects. Here we present a novel approach that uses a generative machine learning model based on diffusion processes that is trained on 45,229…
Despite the widespread use of Scanning Transmission Electron Microscopy (STEM) for observing the structure of materials at the atomic scale, a detailed understanding of some relevant electron beam damage mechanisms is limited. Recent…
A first step toward a multi-scale and multi-physic model --a virtual material-- for self-healing ceramic matrix composites is presented. Each mechanism --mechanical, chemical-- that act on the material's lifetime at a given scale --fibre,…
Here we propose a new computational approach to light-to-matter interactions in silicon nanopillars, which simulates heat generation and propagation dynamics occurring in continuous wave laser processing over a wide temporal range (from 1…
Anisotropic core-shell model of a nano-grained polycrystal is extended to estimate the effective elastic stiffness of several metals of hexagonal crystal lattice symmetry. In the approach the bulk nanocrystalline material is described as a…
For many years, quasicrystals were observed only as solid-state metallic alloys, yet current research is now actively exploring their formation in a variety of soft materials, including systems of macromolecules, nanoparticles and colloids.…
A multi-timescale hybrid model is proposed to study microscopically the degraded performance of electronic devices, covering three individual stages of radiation effects studies, including ultrafast displacement cascade, intermediate defect…
In this study, molecular dynamics simulations were conducted to investigate the relaxation of the internal energy in nano-sized particles and its impact on the nucleation of atomic clusters. Quantum-mechanical potentials were utilized to…
Experiments and atomic-scale simulations suggest that the transmission of plasticity carriers in deforming amorphous-crystalline nanolaminates is mediated by the biphase interface between the amorphous and crystalline layers. In this paper,…
Momentum deposition by radiation pressure from young, massive stars may help to destroy molecular clouds and unbind stellar clusters by driving large-scale outflows. We extend our previous numerical radiation hydrodynamic study of…
We provide a minimal continuum model for mesoscale plasticity, explaining the cellular dislocation structures observed in deformed crystals. Our dislocation density tensor evolves from random, smooth initial conditions to form self-similar…
Nano-crystallize materials have been known for decades to potentially owe the novel self-healing ability for radiation damage, which has been demonstrated to be especially linked to preferential occupation of interstitials at grain boundary…