Related papers: From wetting to melting along grain boundaries usi…
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…
We present a novel phase-field approach for investigating solute segregation in a moving grain boundary. In our model, the correct choice of various parameters can control the solute-grain boundary interaction potential, resulting in…
We consider three-dimensional statistical systems at phase coexistence in the half-volume with boundary conditions leading to the presence of an interface. Working slightly below the critical temperature, where universal properties emerge,…
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…
Boundary conditions for the solid-liquid interface of the solidifying pure melt have been derived. In the derivation the model of Gibbs interface is used. The boundary conditions include both the state quantities of bulk phases are taken at…
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…
We consider interfacial phenomena accompanying bulk quantum phase transitions in presence of surface fields. On general grounds we argue that the surface contribution to the system free energy involves a line of singularities characteristic…
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregation and phase separation at grain boundaries, we derive a…
We present a phase-field approximation of sharp-interface energies defined on partitions, designed for modeling grain boundaries in polycrystals. The independent variable takes values in the orthogonal group $\mathrm{O}(d)$ modulo a lattice…
Grain boundaries facet due to anisotropic grain boundary energies: While the faceted boundary has a larger area than the corresponding straight boundary, a significantly lower energy of the facets compared to a straight segment can drive…
A discrete model and the regular solution approximation are applied to describe the effect of grain boundary motion on grain boundary phase transformations in a binary alloy. The model predicts all thermodynamic properties of the grain…
Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…
Systematic microstructure design requires reliable thermodynamic descriptions of each and all microstructure elements. While such descriptions are well established for most bulk phases, thermodynamic assessment of crystal defects is…
We propose a spectral viewpoint for grain boundaries that are generally quasiperiodic. To accurately capture the spectra computationally, it is crucial to adopt the projection method for quasiperiodic functions. Armed with the…
We discuss melting of alloys along grain boundaries as a free boundary problem for two moving solid-liquid interfaces. One of them is the melting front and the other is the solidification front. The presence of the triple junction plays an…
A new phase field model is introduced, which can be viewed as nontrivial generalisation of what is known as the Caginalp model. It involves in particular nonlinear diffusion terms. By formal asymptotic analysis, it is shown that in the…
A phase-field model that allows for quantitative simulations of low-speed eutectic and peritectic solidification under typical experimental conditions is developed. Its cornerstone is a smooth free-energy functional, designed so that the…
Grain boundary (GB) properties greatly influence the mechanical, electrical, and thermal response of polycrystalline materials. Most computational studies of GB properties at finite temperatures use molecular dynamics (MD), which is…
We employ molecular-dynamics (MD) simulations to study grain boundary (GB) premelting in ices confined in two-dimensional hydrophobic nano-channels. Premelting transition is observed in a symmetric tilt GB in monolayer ices an involves the…
Dislocation and grain boundary melting are studied in three dimensions using the Phase Field Crystal method. Isolated dislocations are found to melt radially outward from their core, as the localized excess elastic energy drives a power law…