相关论文: A multiscale and multiphysics framework to simulat…
We present a novel implementation of a soft sphere, discrete elements code to simulate the dynamics of self-gravitating granular materials. The code is used to study the outcome of sub-sonic collisions between self-gravitating rubble piles…
Properties of crystalline materials are closely linked to microstructure arising from the spatial arrangement, orientation, and phase of nanocrystals. Rapid characterization of crystalline microstructure can accelerate the identification of…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
In this comprehensive and detailed study, vacancy-mediated self-diffusion of A- and B-elements in 'triple-defect' B2-ordered ASB(1-S) binaries is simulated by means of a kinetic Monte Carlo (KMC) algorithm involving atomic jumps to…
We investigate the clustering and dynamics of nano-sized particles (nano-dust) in high-resolution ($1024^3$) simulations of compressible isothermal hydrodynamic turbulence. It is well-established that large grains will decouple from a…
Concentrated solid--solution alloys (CSAs) in single--phase form have recently garnered considerable attention owing to their potential for exceptional irradiation resistance. This computational study delves into the intricate interplay of…
We use a new variant of Molecular Static method for simulation of the atomic structure near nanovoids. In our model an iterative procedure is employed, in which the atomic structure in the void vicinity and the parameter determining the…
Supercrystalline nanocomposites (SCNCs) are nanostructured hybrid materials with unique emergent functional properties. Given their periodically arranged building blocks, they also offer interesting parallelisms with crystalline materials.…
Nanocrystalline bulk materials are desirable for many applications as they combine mechanical strength and specific electronic transport properties. Our bottom up approach starts with tailored nanoparticles. Compaction and thermal treatment…
Particle beams are important tools for probing atomic and molecular interactions. Here we demonstrate that particle beams also offer a unique opportunity to investigate interactions in macroscopic systems, such as granular media. Motivated…
Chemical transformations, such as ion exchange, are commonly employed to modify nanocrystal compositions. Yet the mechanisms of these transformations, which often operate far from equilibrium and entail mixing diverse chemical species,…
Breakage is generally understood in mechanical terms, yet nano-structures can rupture not only under external loads but also via thermal activation. Here we treat in a general framework the statistical mechanics of thermally induced…
A simulation study demonstrates that localization can arise as the result of the breakdown of stable quasi-crystal-like atomic configurations. Samples produced at elevated quench rates and via more energetic processes contain a lower…
The recently found material graphene is a truly two-dimensional crystal and exhibits, in addition, an extreme mechanical strength. This in combination with the high electron mobility favours graphene for electromechanical investigations…
In this thesis, a computational framework for microstructural modelling of transverse behaviour of heterogeneous materials is presented. The context of this research is part of the broad and active field of Computational Micromechanics,…
Supercrystalline nanocomposites (SCNCs) are inorganic-organic hybrid materials with a unique periodic nanostructure, and as such they have been gaining growing attention for their intriguing functional properties and parallelisms with…
In an effort to build a stronger microscopic foundation for radiation damage models in gallium arsenide (GaAs), the electronic properties of radiation-induced damage clusters are studied with atomistic simulations. Molecular dynamics…
By modifying and extending recent ideas [C. Seoanez et al., Europhys. Lett. 78, 60002 (2007)], a theoretical framework to describe dissipation processes in the surfaces of vibrating micro- and nanoelectromechanical devices, thought to be…
How condensed-matter simulations depend on the number of molecules being simulated ($N$) is sometimes itself a valuable piece of information. Liquid crystals provide a case in point. Light scattering and $2d$-IR experiments on…
Deformation heterogeneities within microstructures of polycrystalline shape memory alloys (SMAs) during superelastic stressing are studied using both experiments and simulations. In situ X-ray diffraction, specifically the far-field high…