相关论文: Atomic size effect in impurity indued grain bounda…
Segregation of alloying elements and impurities at grain boundaries (GBs) critically influences material behavior by affecting cohesion. In this study, we present an ab initio high-throughput evaluation of segregation energies and cohesive…
Grain growth in polycrystalline materials can be impeded by grain boundary (GB) stagnation. Using atomistic simulations, we observed that during GB migration, the disruptive jumps of a few GB atoms can disturb the original ordered…
In the last decades severe plastic deformation techniques have gained increasing interest as they allow the production of bulk nanostructured materials with superior mechanical and functional properties. However, because of mechanically…
At very fine grain sizes, grain boundary segregation can deviate from conventional behavior due to triple junction effects. While this issue has been addressed in prior work for substitutional alloys, here we develop a framework that…
Atomic-scale simulations are performed to study the effect of solute segregation on the shear-induced motion of select grain boundaries in the classical $\alpha$-Fe/C system. At shear rates larger than the solute diffusion rate, we observe…
Grain boundary energies in different elements are correlated. The proportional scaling constants relating the energies of crystallography-equivalent boundaries in any two f.c.c. elements are nearly constant, with the notable exception of…
The first article in this series presented a thorough discussion of particle weights and their characteristic properties. In this part a disintegration theory for particle weights is developed which yields pure components linked to…
Addition of solutes is commonly used to stabilize nanocrystalline materials against grain growth. However, segregating at grain boundaries, these solutes also affect the process of dislocation nucleation from grain boundaries under applied…
We present a theoretical study of the interaction of vacancies with a tilt grain boundary in aluminum based on the density functional theory. The grain boundary volume expansion and vacancy induced contraction are calculated and compared…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
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…
We extend the theory of the surface-induced magnetic anisotropy to mesoscopic samples with arbitrary geometry. The shape-induced anisotropy of impurity spins in small brick-shaped grains of dilute magnetic alloys is studied in detail. The…
The grain boundary-mediated mechanisms that control plastic deformation of nanocrystalline metals should cause evolution of the grain boundary network, since they directly alter misorientation relationships between crystals. Unfortunately,…
The imprint effect, a significant reliability challenge in ferroelectric memories, manifests as a shift in the coercive field during retention and endurance tests, ultimately degrading the usable memory window. \rv{While traditional models…
Traditional computational approaches in simulating crack propagation in perfectly brittle materials rely on the estimate of stress intensity factors along the rupture front. This proves highly challenging in 3D when the crack geometry…
The quantum size effect has a significant impact on electrons, such that it can even change their topologically protected properties. An example of this phenomenon is the gap opening in the topologically protected gapless surface state in…
Mixtures of Fe and Cu powders are cold-compacted and subsequently deformed with severe plastic deformation by high-pressure torsion, leading to bulk samples. The dilution of Fe in the Cu matrix is investigated with SQUID-magnetometry,…
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…
There is a common belief in the condensed matter community that bulk quantities become insensitive to the boundary condition in the infinite-volume limit. Here we reconsider this statement in terms of recent arguments of non-Hermitian skin…