Related papers: Exploring Solute Behavior and Texture Selection in…
Segregation-induced structural transitions in metallic grain boundaries are studied with hybrid atomistic Monte Carlo/molecular dynamics simulations using Cu-Zr as a model system, with a specific emphasis on understanding the effect of…
Interfacial segregation can stabilize grain structures and even lead to grain boundary complexion transitions. However, understanding of the complexity of such phenomena in polycrystalline materials is limited, as most studies focus on…
First-principles calculations were carried out to study the segregation behavior of Mg, and Cu and their effect on the energy and mechanical properties of different Al grain boundaries (GBs). Four symmetrical tilt GBs were selected for…
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…
Achieving a combination of high mechanical strength and high electrical conductivity in low-weight Al alloys requires a full understanding of the relationships between nanoscaled features and physical properties. Grain boundary…
Grain boundaries have been shown to dramatically influence the behavior of relatively simple materials such as monatomic metals and binary alloys. The increased chemical complexity associated with multi-principal element alloys is…
Grain boundary structural transitions can lead to significant changes in the properties and performance of materials. In multi-principal element alloys, understanding these transitions becomes complex due to phenomena such as local chemical…
The control of solute segregation at grain boundaries (GBs) is essential in engineering alloy properties, however the structure-activity relationship of the key parameter-the segregation energies-still remains elusive. Here we propose the…
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,…
The discovery of complex concentrated alloys has unveiled materials with diverse atomic environments, prompting the exploration of solute segregation beyond dilute alloys. Data-driven methods offer promising for modeling segregation in such…
Yttrium and its alloys are promising materials for high-tech applications, particularly in aerospace and nuclear reactors. The doping of metallic elements at grain boundaries can significantly influence the stability, strength, and…
One of the most effective methods to enhance the strength of aluminum alloys involves modifying grain boundaries (GBs) through solute segregation. However, the fundamental mechanisms of solute segregation and their impacts on material…
Interfacial segregation and chemical short-range ordering influence the behavior of grain boundaries in complex concentrated alloys. In this study, we use atomistic modeling of a NbMoTaW refractory complex concentrated alloy to provide…
Grain boundary embrittlement occurs when a solute enriches at a grain boundary and lowers its cohesive energy. While grain boundary enrichment is often attributed to equilibrium segregation effects, most models of embrittlement consider…
In alloys, solute segregation at grain boundaries is classically attributed to three driving forces: a high solution enthalpy, a high size mismatch, and a high difference in interfacial energy. These effects are generally cast into a single…
The influence of solute atoms (Al and Zn) on the deformation mechanisms and the critical resolved shear stress for basal slip in Mg alloys at 298 K and 373 K was ascertained by micropillar compression tests in combination with…
We have used density functional theory to study the structural stability of surface alloys. Our systems consist of a single pseudomorphic layer of $M_xN_{1-x}$ on the Ru(0001) surface, where $M$ = Fe or Co, and $N$ = Pt, Au, Ag, Cd, or Pb.…
Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…
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…
Hybrid Monte Carlo (MC)/molecular dynamics (MD) simulations are conducted to study the microstructures of nanocrystalline (nc) Cu/Ag alloys with various Ag concentrations. When the Ag concentration is below 50 Ag atoms/nm!, an increase in…