相关论文: A multiscale and multiphysics framework to simulat…

Autonomic interfacial self-healing in elastomers enables their reprocessing and recycling, making them valuable for applications such as ballistic resistance, surface coatings, adhesives, and biomedical materials. This article prescribes a…

Atomistic simulations are used to explore the effect of interfacial structure on residual radiation damage. Specifically, an ordered grain boundary is compared to a disordered amorphous intergranular film, to investigate how interface…

We present a numerical simulation of a granular material using hydrodynamic equations. We show that, in the absence of external forces, such a system phase-separates into high density and low density regions. We show that this separation is…

Self-positioned nanomembranes such as rolled-up tubes and wrinkled thin films have been potential systems for a variety of applications and basic studies on elastic properties of nanometer-thick systems. Although there is a clear driving…

We present a combined phase field and cohesive zone formulation for hydrogen embrittlement that resolves the polycrystalline microstructure of metals. Unlike previous studies, our deformation-diffusion-fracture modelling framework accounts…

We investigate the fragmentation process of solid materials with crystalline and amorphous phases using the discrete element method. Damage initiates inside spherical samples above the contact zone in a region where the circumferential…

Granular crystallisation is an important phenomenon whereby ordered packing structures form in granular matter under vibration. However, compared with the well-developed principles of crystallisation at the atomic scale, crystallisation in…

Soft-granular media, such as dense emulsions, foams or tissues, exhibit either fluid- or solid-like properties depending on the applied external stresses. Whereas bulk rheology of such materials has been thoroughly investigated, the…

Fluid phase equilibria involving nano-dispersed phases, where at least one of the coexisting phases is confined to a small volume, are investigated by molecular dynamics simulation. Complementing previous studies on nanoscopic droplets,…

We present a detailed systematical theoretical analysis of the post-growth processes occurring in nanofractals grown on surface. For this study we developed a method which accounts for the internal dynamics of particles in a fractal. We…

The diffusion of intrinsic defects in 3C-SiC is studied using an ab initio method based on density functional theory. The vacancies are shown to migrate on their own sublattice. The carbon split-interstitials and the two relevant silicon…

Vacancy swelling of quasicrystals under irradiation is considered. In quasicrystals, the evolution of dislocations is accompanied by the formation of phasons which are localized topological defects of the vacancy and interstitial types. At…

We study wave propagation in strongly nonlinear 1D diatomic granular crystals under an impact load. Depending on the mass ratio of the `light' to `heavy' beads, this system exhibits rich wave dynamics from highly localized traveling waves…

Time-varying nanostructures allow us to control the spatial and temporal properties of light. The temporal modulation of the nanostructures constitutes an additional degree of freedom to control their scattering properties on demand and in…

Molecular dynamics simulations were used to quantify mechanically-induced structural evolution in nanocrystalline Al with an average grain size of 5 nm. A polycrystalline sample was cyclically strained at different temperatures, while a…

We describe the development of a new object kinetic Monte Carlo code where the elementary defect objects are off-lattice atomistic configurations. Atomic-level transitions are used to transform and translate objects, to split objects and to…

In recent years it has become possible to study the properties of nanocrystalline metals through atomic-scale simulations of systems with realistic grain sizes. A brief overview of the main results is given, such as the observation of a…

The gravitational interaction is generally considered to be too weak to be easily submitted to systematic experimental investigation in the quantum, microscopic, domain. In this paper we attempt to remedy this situation by considering the…

Despite their success in microscale modeling of materials, atomistic methods are still limited by short time scales, small domain sizes, and high strain rates. Multiscale formulations can capture the continuum-level response of solids over…

Simulating collision cascades and radiation damage poses a long-standing challenge for existing interatomic potentials, both in terms of accuracy and efficiency. Machine-learning based interatomic potentials have shown sufficiently high…