Related papers: Wedge disclination description of emergent core-sh…
Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…
The study of grain boundary phase transitions is an emerging field until recently dominated by experiments. The major bottleneck in exploration of this phenomenon with atomistic modeling has been the lack of a robust computational tool that…
Segregation of impurities to grain boundaries plays an important role in both the stability and macroscopic behavior of polycrystalline materials. The research objective in this work is to better characterize the energetics and length…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
We address a three-dimensional, coarse-grained description of dislocation networks at grain boundaries between rotated crystals. The so-called amplitude expansion of the phase-field crystal model is exploited with the aid of finite element…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
A continuum dislocation model of formation of grains whose boundaries have a non-vanishing thickness is proposed. For a single crystal deforming in simple shear the lamellar structure of grains with thin layers containing dislocations as…
In materials science, wedge disclinations are defects caused by angular mismatches in the crystallographic lattice. To describe such disclinations, we introduce an atomistic model in planar domains. This model is given by a…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
Efforts to modulate the electronic properties of atomically thin crystalline nanoribbons requires precise control over their morphology. Here, we perform atomistic simulations on freestanding graphene nanoribbons (GNRs) to first identify…
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…
Damage nucleation from repeated dislocation absorption at a grain boundary is simulated with molecular dynamics. At the grain boundary-dislocation intersection site, atomic shuffling events determine how the free volume brought by the…
Grain structure plays a key role in the mechanical properties of alloy materials. Engineering the grain structure requires a comprehensive understanding of the evolution of grain boundaries (GBs) when a material is subjected to various…
Grain boundary segregations were investigated by Atom Probe Tomography in an Al-Mg alloy, a carbon steel and Armco\trademark Fe processed by severe plastic deformation (SPD). In the non-deformed state, the GBs of the aluminium alloy are Mg…
Grain boundary migration governs microstructural evolution in crystalline materials, directly influencing mechanical properties such as strength and thermal stability. Disconnections, which are line defects formed at grain boundaries in…
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…
Grain boundary sliding is typically associated with high temperature deformation in engineering alloys. Here, we examine grain boundary sliding at room temperature in oxygen-free high-conductivity copper under quasi-static tensile testing.…
Topography at the core-mantle boundary (CMB) couples the outer core to the mantle and likely generates observable variations in the length of day ($\Delta$LOD) and the geomagnetic field, though these effects remain poorly understood. We use…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…
The migration of grain boundaries leads to grain growth in polycrystals and is one mechanism of grain-boundary-mediated plasticity, especially in nanocrystalline metals. This migration is due to the movement of dislocation-like defects,…