Related papers: High-Entropy Grain Boundaries
It is believed that grain boundary segregation of light interstitials can serve as possible mechanism of thermal stability in commercially pure nanostructured titanium alloys. In this paper, using first-principles calculations, we show that…
As various property studies continue to emerge on high entropy and entropy-stabilized ceramics, we seek further understanding of property changes across the phase boundary between \enquote{high-entropy} and \enquote{entropy-stabilized}. The…
One of the major challenges towards understanding and further utilizing the properties and functional behaviors of grain boundaries (GB) is the complexity of general GBs with mixed tilt and twist characters. Here, we report the correlations…
Grain boundaries often exhibit ordered atomic structures. Increasing amounts of evidence have been provided by transmission electron microscopy and atomistic computer simulations that different stable and metastable grain boundary…
We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model is general and efficient, and its parameters can be obtained…
Disorder enhances desired properties, as well as creating new avenues for synthesizing materials. For instance, hardness and yield stress are improved by solid-solution strengthening, a result of distortions and atomic size mismatches.…
Recent experimental measurements of Ag impurity diffusion in the {\Sigma}5 (310) grain boundary (GB) in Cu revealed an unusual non-Arrhenius behavior suggestive of a possible structural transformation [Divinski et al., Phys. Rev. B 85,…
As undesirable defects, grain boundaries (GBs) are widespread in epitaxial graphene using existing growth methods on metal substrates. Employing density functional theory calculations, we first identify that the misorientations of carbon…
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 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…
Interaction of vacancies with grain boundaries (GBs) is involved in many processes occurring in materials, including radiation damage healing, diffusional creep, and solid-state sintering. We analyze a model describing a set of processes…
Based on a model of the melting of Grain Boundary (GB), we discuss the possibility of the existence of superheated GB state. A Molecular Dynamics simulation presented here shows that the superheated GB state can realized in the high…
Hydrogen embrittlement remains a critical challenge in structural and electronic applications of copper (Cu) but its mechanism is still not fully understood. In this study, we combine density functional theory (DFT) and bond-order potential…
High-entropy alloys and ceramics containing at least five principal elements have recently received high attention for various mechanical and functional applications. The application of severe plastic deformation (SPD), particularly the…
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…
High entropy alloys (HEAs) are a recently-opened research area in materials science and condensed matter physics. Although 3d-metal-based HEAs have already been the subject of many investigations, studies of HEA superconductors, which tend…
In functional materials like thermoelectric materials and superconductors, the interplay between functionality, electronic structure, and phonon characteristics is one of the key factors to improve functionality and to understand the…
Grain boundaries are commonly observed in carbon nanostructures, but their influence on thermal and electric properties are still not completely understood. Using a combined approach of density functional tight-binding theory and…
Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom…
We propose a model of a polycrystalline alloy combining the Potts model for grain orientations with a lattice-gas model for solute thermodynamics and diffusion. The alloy evolution with this model is implemented by kinetic Monte Carlo…