Related papers: Computing Grain Boundary Diagrams of Thermodynamic…
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…
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…
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…
We study the Grain Boundary (GB) migration based on the underlying disconnection structure and mechanism. Disconnections are line defects that lie solely within a GB and are characterized by both a Burgers vector and a step height, as set…
Grain boundaries dramatically affect the properties of polycrystalline materials because of differences in atomic configuration. To fully understand the relationship between grain boundaries and materials properties, systematic studies of…
With increasing interest in the use of glassy carbon (GC) for a wide variety of application areas, the need for developing fundamental understanding of its mechanical properties has come to the forefront. Further, recent theoretical and…
Machine learning (ML) methods have drawn significant interest in material design and discovery. Graph neural networks (GNNs), in particular, have demonstrated strong potential for predicting material properties. The present study proposes a…
This paper focuses on molecular dynamics (MD) modeling of graphene reinforced cross-linked epoxy (Gr-Ep) nanocomposite. The goal is to study the influence of geometry, and concentration of reinforcing nanographene sheet (NGS) on interfacial…
Grain boundaries (GBs) profoundly influence the properties and performance of materials, emphasizing the importance of understanding the GB structure and phase behavior. As recent computational studies have demonstrated the existence of…
A simple stochastic model of solute drag by moving grain boundaries (GBs) is presented. Using a small number of parameters, the model describes solute interactions with GBs and captures nonlinear GB dynamics, solute saturation in the…
Atomistic simulations provide the most detailed picture of grain boundary (GB) migration currently available. Nevertheless, extracting unit mechanisms from atomistic simulation data is difficult because of the zoo of competing,…
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…
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,…
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…
A number of experimental and theoretical findings in age hardening alloys suggest that specific solute elements preferentially segregate to and reduce the energy of the interphase boundary (IB). This segregation mechanism can stabilize the…
Grain boundary engineering via dopant segregation can dramatically change the properties of a material. For metallic systems, most current studies concerning interfacial segregation and subsequent transitions of grain boundary structure are…
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…
The complex arrangements of atoms near grain boundaries are difficult to understand theoretically. We propose a phenomenological (Ginzburg-Landau-like) description of crystalline phases based on symmetries and fairly general stability…
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…
Liquid metal embrittlement (LME) is a common feature of systems in which a low melting point liquid metal is in contact with another, higher melting point, polycrystalline metal. While different systems exhibit different LME fracture…