相关论文: Multi-scale modelling to estimate spall parameters…

We demonstrate the stencil growth of nanoscale patterns using molecular dynamic simulation. A comparison has been made to a film grown by identical conditions without a stencil. It is shown that in the case of nanoscale proximity between…

Molecular-dynamics simulation can give atomistic information on the processes occurring in nanoindentation experiments. In particular, the nucleation of dislocation loops, their growth, interaction and motion can be studied. We investigate…

The formation and rupture of atomic-sized contacts is modelled by means of molecular dynamics simulations. Such nano-contacts are realized in scanning tunnelling microscope and mechanically controlled break junction experiments. These…

Organic molecular crystals encompass a vast range of materials from pharmaceuticals to organic optoelectronics and proteins to waxes in biological and industrial settings. Crystal defects from grain boundaries to dislocations are known to…

The interaction of electromagnetic waves with metallic nanostructures generates resonant oscillations of the conduction-band electrons at the metal surface. These resonances can lead to large enhancements of the incident field and to the…

We introduce a model for the dynamics of mud cracking in the limit of of extremely thin layers. In this model the growth of fracture proceeds by selecting the part of the material with the smallest (quenched) breaking threshold. In…

The quantitative phase-field approach has been adapted to model solidification in the presence of Metal Matrix Nanocomposites (MMNCs) in a single-component liquid. Nanoparticles of fixed size and shape are represented by additional fields.…

In this paper crack initiation, propagation and branching phenomena are simulated using the Pseudo-Spring Smooth Particle Hydrodynamics (SPH) in two and three-dimensional domains. The pseudo-spring analogy is used to model material damage.…

We present a full investigation into shock wave profile description using hydrodynamics models. We identified constitutive equations that provide better agreement for all parameters involved in testing hydrodynamic equations for the…

Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors,…

The fracture simulation of random particle reinforced composite structures remains a challenge. Current techniques either assumed a homogeneous model, ignoring the microstructure characteristics of composite structures, or considered a…

Accuracy of molecular dynamics simulations depends crucially on the interatomic potential used to generate forces. The gold standard would be first-principles quantum mechanics (QM) calculations, but these become prohibitively expensive at…

Recent developments dedicated to the building of multiscale mechanical and chemical constitutive laws for energetic molecular crystals are presented and discussed. In particular, various tools have been specifically incorporated in…

Notwithstanding the evidence against them, classical variational phase-field models continue to be used and pursued in an attempt to describe fracture nucleation in elastic brittle materials. In this context, the main objective of this…

This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…

Cohesive particles form agglomerates that are usually very porous. Their geometry, particularly their fractal dimension, depends on the agglomeration process (diffusion-limited or ballistic growth by adding single particles or…

The stability of a single-walled carbon nanotube placed on top of a catalytic nickel nanoparticle is investigated by means of molecular dynamics simulations. As a case study, we consider the $(12,0)$ nanotube consisting of 720 carbon atoms…

Molecular dynamics (MD) has served as a powerful tool for designing materials with reduced reliance on laboratory testing. However, the use of MD directly to treat the deformation and failure of materials at the mesoscale is still largely…

Nanoparticle formation by femtosecond laser ablation is investigated for different experimental conditions. Dynamics of the laser plume expansion is visualized based on numerical simulations and the possibility of primary nanoparticle…

Here we use large-scale molecular dynamics (MD) simulations of the high-rate deformation of nanocrystalline tantalum to investigate the processes associated with plastic deformation for strains up to 100%. We use initial atomic…