相关论文: Grain boundary segregation prediction with a dual-…

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…

The slip behavior of dislocations and grain boundaries critically governs recrystallization and plastic deformation in Mg alloys and can be strongly influenced by solutes. However, the quantitative effects of solute distribution on defect…

The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…

Understanding the composition evolution of grain boundaries and grain boundary precipitation at near-atomic scale in aluminum alloys is crucial to tailor mechanical properties and to increase resistance to corrosion and stress corrosion…

Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…

Grain boundaries control a wide variety of bulk properties in polycrystalline materials, so simulation methods like density functional theory are routinely used to study their structure-property relationships. A standard practice for such…

Grain boundary (GB) migration is a pivotal process that significantly impacts the development of microstructures, thereby influencing the practical performance of polycrystalline materials. Recent advances in 3D experimental techniques have…

The segregation of solutes to grain boundaries can significantly influence material behavior. Most previous computational studies have concentrated on substitutional solute segregation, neglecting interstitial segregation due to its…

The Langmuir-McLean isotherm is often interpreted as providing an approximation to the most probable grain boundary segregation as a function of the bulk mole solute fraction $x_B$, even though $x_B$ is not an independant parameter in the…

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…

Grain boundary (GB) diffusion in polycrystalline materials is a physical phenomenon of great fundamental interest and practical significance. Although the accelerated ("short circuit") atomic transport along GBs has been known for decades,…

Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…

Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high…

We show that molecular dynamics (MD) simulations are capable of reproducing the drag of solute segregation atmospheres by moving grain boundaries (GBs). Although lattice diffusion is frozen out on the MD timescale, the accelerated GB…

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…

The study of defect phases is important for designing nanostructured metals and alloys. Grain boundaries (GBs) form one class of defects that directly influence materials properties, such as deformability and strength. At the same time,…

We present a detailed analysis of the universal relationship between grain boundary (GB) free energy and GB self-diffusion coefficient derived by Borisov et al. (1964). This relationship was expressed by a simple equation that was used in…

The modeling of solute chemistry at low-symmetry defects in materials is historically challenging, due to the computation cost required to evaluate thermodynamic properties from first principles. Here, we offer a hybrid multiscale approach…

The grain boundary (GB) mobility relates GB velocity to the thermodynamic driving forces and is central to our understanding of microstructure evolution in polycrystals. Recent molecular dynamics (MD) and experimental studies have shown…

A multi-phase field model is employed to study the microstructural evolution of an alloy undergoing liquid dealloying. The model proposed extends upon the original approach of Geslin et al. to consider dealloying in the presence of grain…