Related papers: A Model for Grain Boundary Thermodynamics
Microalloying elements tend to segregate to the matrix-precipitate phase boundaries to reduce the interfacial energy. The segregation mechanism is emerging as a novel design strategy for developing precipitation-hardened alloys with…
Interfaces play critical roles in materials, and are usually both structurally and compositionally complex microstructural features. The precise characterization of their nature in three-dimensions at the atomic-scale is one of the grand…
We describe numerical solutions of two non potential models of pattern formation in nonequilibrium systems to address the motion and decay of grain boundaries separating domains of stripe configurations of different orientations. We first…
Grain boundaries are dominant imperfections in nanocrystalline materials that form a complex 3-dimensional (3D) network. Solute segregation to grain boundaries is strongly coupled to the grain boundary character, which governs the stability…
Modeling solute segregation to grain boundaries at near first-principles accuracy is a daunting task, particularly at finite concentrations and temperatures that require accurate assessments of solute-solute interactions and excess…
Microscopic models of the interaction between grain boundaries (GBs) and both dislocations and cracks are of importance in understanding the role of microstructure in altering the mechanical properties of a material. A recently developed…
It is now widely accepted that grain boundaries play a critical role in the performance and reliability of solid-state batteries with lithium metal anodes. Understanding and controlling grain boundaries is essential for enabling safe,…
Grain boundaries (GBs) are central defects for describing polycrystalline materials, and playing major role in a wide-range of physical properties of polycrystals. Control over GB kinetics provides effective means to tailor polycrystal…
Nanocrystalline (NC) materials are intrinsically unstable against grain growth. Significant research efforts have been dedicated to suppressing the grain growth by solute segregation, including the pursuit of a special NC structure that…
Many technologically useful materials are polycrystals composed of small monocrystalline grains that are separated by grain boundaries of crystallites with different lattice orientations. The energetics and connectivities of the grain…
We study segregation and stratification of mixtures of grains differing in size, shape and material properties poured in two-dimensional silos using a microscopic lattice model for surface flows of grains. The model incorporates the…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…
We present a differentiable formalism for learning free energies that is capable of capturing arbitrarily complex model dependencies on coarse-grained coordinates and finite-temperature response to variation of general system parameters.…
Polycrystalline materials undergoing coarsening can be represented as evolving networks of grain boundaries, whose statistical characteristics determine macroscopic materials properties. The process of formation of various statistical…
We study the motion of an overdamped particle connected to a thermal heat bath in the presence of an external periodic potential in one dimension. When we coarse-grain, i.e., bin the particle positions using bin sizes that are larger than…
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…
Grain boundary chemistry plays a critical role for the properties of metals and alloys, yet there is a lack of consistent datasets for alloy design and development. With the advent of artificial intelligence and machine learning in…
We discuss the modelling of grain boundary dynamics within an amplitude equations description, which is derived from classical density functional theory or the phase field crystal model. The relation between the conditions for periodicity…
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…
The properties of interstellar grains can now be defined by a rapidly growing wealth of observational data. We rely upon models to combine these data with unobserved properties such as the size distribution of grains, their structure and…