相关论文: Dislocation interaction with C in alpha-Fe: a comp…
Atomistic-continuum multiscale modelling is becoming an increasingly popular tool for simulating the behaviour of materials due to its computational efficiency and reliable accuracy. In the case of ferromagnetic materials, the atomistic…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…
Elastic interactions arising from a difference of lattice spacing between two coherent phases can have a strong influence on the phase separation (coarsening) of alloys. If the elastic moduli are different in the two phases, the elastic…
In this article we present the numerical simulation of a dislocation incorporated into a Cosserat plate. The simulation is based on the mathematical model for bending of Cosserat elastic plates recently developed by the authors. The…
Different descriptions used to model a point-defect in an elastic continuum are reviewed. The emphasis is put on the elastic dipole approximation, which is shown to be equivalent to the infinitesimal Eshelby inclusion and to the…
We performed molecular dynamics simulations to investigate the mechanical response of face-centered cubic (FCC) nickel under uniaxial compression and nanoindentation using traditional interatomic potentials, including the Embedded Atom…
Large-scale atomistic calculations, using empirical potentials for modeling semiconductors, have been performed on a stressed system with linear surface defects like steps. Although the elastic limits of systems with surface defects remain…
The interplay of screw dislocations with carbon atoms is investigated in tungsten at high temperature using in situ straining experiments in a transmission electron microscope (TEM) and through ab initio calculations. When the temperature…
We develop a finite element based dislocation dynamics model to simulate the structure and strength of dislocation junctions in FCC crystals. The model is based on anisotropic elasticity theory supplemented by the explicit inclusion of the…
A micrometer-scale elastic shell immersed in a nematic liquid crystal may be deformed by the host if the cost of deformation is comparable to the cost of elastic deformation of the nematic. Moreover, such inclusions interact and form chains…
Low-angle grain boundaries (LAGBs) are often regarded as penetrable interfaces to dislocation motion, yet recent studies suggest they can also act as strong barriers. The origin of this duality remains debated, particularly regarding the…
We carry out the molecular statics simulations of depinning of an edge dislocation at voids of diameters of the order of ~1 nm. We show that the dislocation-void interactions are non-trivial as the applied shear load is found to enhance the…
We propose a protocol to model accurately the electromechanical behavior of dielectric elastomer membranes using experimental data of stress-stretch and voltage-stretch tests. We show how the relationship between electric displacement and…
Within the framework of the lattice-statics and static fluctuation-wave methods, the available energies of strain-induced interaction of interstitial-interstitial, interstitial-substitutional and substitutional-substitutional impurity…
This chapter reviews the different methodological aspects of the ab ini-tio modeling of dislocations. Such simulations are now frequently used to study the dislocation core, i.e. the region in the immediate vicinity of the line defect where…
The interaction between cracks, as well as their propagation, in single-crystal aluminum is investigated at the atomic scale using the molecular dynamics method and the modified embedded atom method. The results demonstrated that the crack…
The calculated effects of interstitial hydrogen on the elastic properties of alpha-iron from our earlier work are used to describe the H interactions with homogeneous strain fields using ab initio methods. In particular we calculate the H…
We study the adhesive contact between elastic solids with randomly rough, self affine fractal surfaces. We present molecular dynamics (MD) simulation results for the interfacial stress distribution and the wall-wall separation. We compare…
Using large-scale atomistic simulations, dislocation mechanics in the presence of linear complexions are investigated in an Fe-Ni alloy, where the complexions appear as nanoparticle arrays along edge dislocation lines. When mechanical shear…
In this paper we have investigated, through computer simulations, dislocation nucleation and dislocation dynamics in a heterostructure system with the lattice-mismatch interface, i.e. a system with internal strain. In particular, we have…