Related papers: Solute Induced Defect Phase Transformations in Mg …
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Phase transformations in metallic grain boundaries (GBs) present significant fundamental interest in the context of thermodynamics of low-dimensional physical systems. We report on atomistic computer simulations of the Cu-Ag system that…
Phase transformations and crystallographic defects are two essential tools to drive innovations in materials. Bulk materials design via tuning chemical compositions has been systematized using phase diagrams. We show here that the same…
Grain boundaries (GBs) can be treated as two-dimensional (2-D) interfacial phases (also called 'complexions') that can undergo interfacial phase-like transitions. As bulk phase diagrams and calculation of phase diagram (CALPHAD) methods are…
Grain boundary (GB) enthalpies in nanocrystalline (NC) $\mathrm {Pd_{90}Au_{10}}$ are studied after preparation, thermal relaxation and plastic deformation. By comparing results from atomistic computer simulations and calorimetry, we show…
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,…
Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…
Computing the grain boundary (GB) counterparts to bulk phase diagrams represents an emerging research direction. Using a classical embrittlement model system Ga-doped Al alloy, this study demonstrates the feasibility of computing…
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…
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…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…
Grain boundaries (GBs) trigger structure-specific chemical segregation of solute atoms. According to the three-dimensional (3D) topology of grains, GBs - although defined as planar defects - cannot be free of curvature. This implies…
This study explores the intricate interactions between grain boundaries (GBs) and irradiation-induced defects in nanocrystalline iron, highlighting the role of dopants like copper. Utilizing molecular dynamics simulations, the research…
Previous simulation and experimental studies have shown that some grain boundaries (GBs) can couple to applied shear stresses and be moved by them, producing shear deformation of the lattice traversed by their motion. While this coupling…
Dopants can significantly affect the properties of oxide ceramics through their impact on the property-determined microstructure characteristics such as grain boundary (GB) segregation, space charge layer formation in the GB vicinity, and…
Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…
In magnesium alloys with multiple substitutional elements, solute segregation at grain boundaries (GBs) has a strong impact on many important material characteristics, such as GB energy and mobility, and therefore, texture. Although it is…
Engineering structure of grain boundaries (GBs) by solute segregation is a promising strategy to tailor the properties of polycrystalline materials. Theoretically it has been suggested that solute segregation can trigger phase transitions…
Grain boundaries (GBs) in polycrystalline materials are powerful sinks for irradiation defects. While standard theories assume that the sink efficiency of a grain boundary is defined solely by its character before irradiation, recent…
Grain growth competition during directional solidification of a polycrystal with hexagonal (hcp) symmetry (Mg-1wt%Gd alloy) is studied by phase-field modeling, exploring the effect of the temperature gradient G on the resulting grain…