Related papers: Characterization and visualization of grain bounda…
Most technologically useful materials are polycrystalline microstructures composed of a myriad of small monocrystalline grains separated by grain boundaries. The energetics and connectivities of grain boundaries play a crucial role in…
Based on the formula for the number density of vacancies in a solid under the stress or tension, the model of grain boundary diffusion in crystalline solids is developed. We obtain the activation energy of grain boundary diffusion…
Mixed atomistic and continuum methods offer the possibility of carrying out simulations of material properties at both larger length scales and longer times than direct atomistic calculations. The quasi-continuum method links atomistic and…
A continuum model of the two dimensional low angle grain boundary motion and the dislocation structure evolution on the grain boundaries has been developed in Ref. [48]. The model is based on the motion and reaction of the constituent…
The description of distributions related to grain microstructure helps physicists to understand the processes in materials and their properties. This paper presents a general statistical methodology for the analysis of crystallographic…
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…
The concept of fission barrier - a parameter which enters in quantitative estimates of various observables related to nuclear fission - is presented from the point of view of theory based on the picture of nuclear deformation and energy…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
Dislocations corresponding to a change of stacking in two-dimensional hexagonal bilayers, graphene and boron nitride, and associated with boundaries between commensurate domains are investigated using the two-chain Frenkel-Kontorova model…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
The static stress needed to depin a 2D edge dislocation, the lower dynamic stress needed to keep it moving, its velocity and displacement vector profile are calculated from first principles. We use a simplified discrete model whose far…
We consider the roughening of small angle grain boundaries consisting of arrays of dislocations and found two transitions, corresponding to fluctuations of the dislocations along and perpendicular to the boundaries. The latter contributes…
It was recently reported that segregation of Zr to grain boundaries (GB) in nanocrystalline Cu can lead to the formation of disordered intergranular films [1,2]. In this study we employ atomistic computer simulations to study how the…
Grain boundary (GB) segregation is a powerful approach for optimizing the thermal and mechanical properties of metal alloys. In this study, we report significant GB interstitial segregation in a representative substitutional binary alloy…
A generalized disclination (g.disclination) theory [AF15] has been recently introduced that goes beyond treating standard translational and rotational Volterra defects in a continuously distributed defects approach; it is capable of…
Grain boundaries (GBs) are a prolific microstructural feature that dominates the functionality of a wide class of materials. The change in functionality at a GB is a direct result of unique local atomic arrangements, different from those in…
A central problem in the deployment of quantum technologies is the realization of robust architectures for quantum interconnects. We propose to engineer interconnects in semiconductors and insulators by patterning spin qubits at…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
This study delves into the complex mechanisms of defect production and accumulation in nanocrystalline tungsten under irradiation, with a particular focus on the interplay between grain boundaries and free surfaces. Through molecular…
We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…