相关论文: Energy function for grain boundary plane orientati…
The grain boundary (GB) energy is a quantity of fundamental importance for understanding several key properties of graphene. Here we present a comprehensive theoretical and numerical study of the entire space of symmetric and asymmetric…
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 (GBs), an important constituent of polycrystalline materials, have a wide range of manifestion and significantly affect the properties of materials. Fully understanding the effects of GBs is stalemated due to lack of…
Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain…
With the increasing availability of experimental and computational data concerning the properties and distribution of grain boundaries in polycrystalline materials, there is a corresponding need to efficiently and systematically express…
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…
In the 50's Read and Shockley proposed a formula for the energy of small angle grain boundaries in polycrystals based on linearised elasticity and an ansazt on the distribution of incompatibilities of the lattice at the interface. In this…
The grain boundary (GB) energy has a profound influence on the grain growth and properties of polycrystalline metals. Here, we show that the energy of a GB, normalized by the bulk cohesive energy, can be described purely by four geometric…
The structure and energy of grain boundaries (GBs) are essential for predicting the properties of polycrystalline materials. In this work, we use high-throughput density functional theory calculations workflow to construct the Grain…
We present the results of first-principles calculations of selected structural and thermodynamic properties of a set of grain boundaries (GBs) in zirconium, spanning a range of misorientation angles and boundary planes. We performed…
Investigating the grain boundary energies of pure fcc metals and their surface energies obtained from ab initio modeling, we introduce a robust method to estimate the grain boundary energies for complex multicomponent alloys. The input…
Grain boundary (GB) energy is a fundamental property that affects the form of grain boundary and plays an important role to unveil the behavior of polycrystalline materials. With a better understanding of grain boundary energy distribution…
High energy x-ray diffraction microscopy was used to image the microstructure of $\alpha$-Fe before and after a 600 $^\circ$C anneal. These data were used to determine the areas, curvatures, energies, and velocities of approximately 40,000…
A new phase field dislocation dynamics formulation is presented, which couples micromechanical solvers and the time-dependent Ginzburg-Landau equation. Grain boundary (GB)-dislocation interactions are studied by describing GBs as…
Models of grain boundary energy are essential for predicting the behavior of polycrystalline materials. Typical models represent the minimum boundary energy as a function of macroscopic boundary parameters. An energy model may allow for…
We present a phase-field approximation of sharp-interface energies defined on partitions, designed for modeling grain boundaries in polycrystals. The independent variable takes values in the orthogonal group $\mathrm{O}(d)$ modulo a lattice…
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…
The space of possible grain boundary structures is vast, with 5 macroscopic, crystallographic degrees of freedom that define the character of a grain boundary. While numerous datasets of grain boundaries have examined this space in part or…
We propose a two dimensional frame-invariant phase field model of grain impingement and coarsening. One dimensional analytical solutions for a stable grain boundary in a bicrystal are obtained, and equilibrium energies are computed. We are…
We present a detailed analysis of the universal relationship between grain boundary (GB) free energy and GB self-diffusion coefficient derived by Borisov et al. (1964). This relationship was expressed by a simple equation that was used in…