相关论文: A Universal Machine Learning Model for Elemental G…
In polycrystalline materials, grain boundaries are sites of enhanced atomic motion, but the complexity of the atomic structures within a grain boundary network makes it difficult to link the structure and atomic dynamics. Here we use a…
Grain growth simulation is crucial for predicting metallic material microstructure evolution during annealing and resulting final mechanical properties, but traditional partial differential equation-based methods are computationally…
Solute segregation along grain boundaries (GBs) profoundly affects their thermodynamic and kinetic behaviors in polycrystalline materials. Recently, the spectral approach has emerged as a powerful tool to predict GB segregation. However,…
Shear coupling implies that all grain boundary (GB) migration necessarily creates mechanical stresses/strains and is a key component to the evolution of all polycrystalline microstructures. We present MD simulation data and theoretical…
The topological transitions that occur to the grain boundary network during grain growth in a material with uniform grain boundary energies are believed to be known. The same is not true for more realistic materials, since more general…
A novel thermodynamic integration (TI) scheme is presented that allows computing the free energy of grain boundaries (GBs) in crystals from atomistic computer simulation. Unlike previous approaches, the method can be applied at arbitrary…
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…
Machine learning has proven to be a valuable tool to approximate functions in high-dimensional spaces. Unfortunately, analysis of these models to extract the relevant physics is never as easy as applying machine learning to a large dataset…
Grain boundary (GB) migration plays a crucial role in the thermal and mechanical responses of polycrystalline materials, particularly in ultrafine-grained and nano-grained materials exhibiting grain size-dependent properties. This study…
Light elements play an important role in influencing the macroscale properties of engineering alloys through grain boundary (GB) segregation phenomena. However, the scarcity and scattered nature of ab initio datasets for light elements in…
Grain growth is a ubiquitous and fundamental phenomenon observed in the cellular structures with the grain assembly separated by a network of grain boundaries, including metals and ceramics. However, the underlying mechanism of grain growth…
Atomic diffusion affects the properties of various engineering materials, which predominantly occur in the polycrystalline state. A rigorous description of polycrystalline diffusion must therefore account for crystallographic defects,…
A threshold dynamics model of grain growth that accounts for the anisotropy in the grain boundary energy has been used to simulate experimentally observed grain growth of polycrystalline Ni. The simulation reproduces several aspects of the…
Grain-boundary (GB) dynamics control the stability, mechanical, and functional response of nanocrystalline materials, but direct experimental access to their slow non-equilibrium motion has been limited. Here we establish X-ray photon…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
Background: The masses of about 2500 nuclei have been measured experimentally, however more than 7000 isotopes are predicted to exist in the nuclear landscape from H (Z=1) to Og (Z=118) based on various theoretical calculations. Exploring…
This paper studies how solute segregation and its relationship to grain boundary energy in binary alloys is captured in the phase field crystal (PFC) formalism, a continuum method that incorporates atomic scale elasto-plastic effects on…
Grain Boundaries (GB) whose energy is larger than twice the energy of the solid/liquid interface exhibit the premelting phenomenon, for which an atomically thin liquid layer develops at temperatures slightly below the bulk melting…
Grain boundary plane distributions are widely used to infer the mechanisms governing grain boundary formation in polycrystalline materials. We show that such interpretations are inherently ambiguous. Using a unified eight-parameter boundary…
Grain boundary (GB) segregation models are derived for multi-principal element and high-entropy alloys (MPEAs and HEAs). Differing from classical models where one component is taken as solvent and others are considered solutes, these models…