相关论文: Intrinsic Grain Boundary Shear Coupling Tensor

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…

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…

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…

Grain boundary roughness can affect electronic and mechanical properties of two-dimensional materials. This roughness depends crucially on the growth process by which the two-dimensional material is formed. To investigate the key mechanisms…

The coupled mechanics of fluid-filled granular media controls the behavior of many natural systems such as saturated soils, fault gouge, and landslides. The grain motion and the fluid pressure influence each other: It is well established…

Grain boundary sliding (GBS) is a key deformation mechanism at high homologous temperatures in polycrystalline materials, however, its intrinsic behavior is often obscured by additional strain accommodation processes. In this study,…

Electric fields and currents, which are used in innovative materials processing and electrochemical energy conversion, can often alter microstructures in unexpected ways. However, little is known about the underlying mechanisms. Using…

We present here a detailed numerical study of the dynamical behaviour of `soft' uncompressed grains in a granular chain where the grains interact via the intrinsically nonlinear Hertz force. It is well known that such a chain supports the…

We report a computational discovery of novel grain boundary structures and multiple grain boundary phases in elemental bcc tungsten. While grain boundary structures created by the \gamma-surface method as a union of two perfect half…

Grain boundaries play a major role for electron transport in graphene sheets grown by chemical vapor deposition. Here we investigate the electronic structure and transport properties of idealized graphene grain boundaries (GBs) in…

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…

The mechanical properties of confining boundaries can fundamentally alter the flow behaviour of shear-thickening suspensions. We study a dense cornstarch suspension sheared beneath a viscous silicone-oil layer, using the oil viscosity to…

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,…

Coarse graining enables the investigation of molecular dynamics for larger systems and at longer timescales than is possible at atomic resolution. However, a coarse graining model must be formulated such that the conclusions we draw from it…

Knowledge about grain boundary migration is a prerequisite for understanding and ultimately modulating the properties of polycrystalline materials. Evidence from experiments and molecular dynamics (MD) simulations suggests that the…

Previous studies demonstrate that grain-boundary sliding could accelerate creep rate and give rise to large internal stresses that can lead to damage development, e.g. formation of wedge cracks. The present study provides more insight into…

In this work, we develop a two-component coarse-grained molecular dynamics (CGMD) model for simulating the erythrocyte membrane. This proposed model possesses the key feature of combing the lipid bilayer and the erythrocyte cytoskeleton,…

We study the effect of an externally imposed oscillatory shear on the motion of a grain boundary that separates differently oriented domains of the lamellar phase of a diblock copolymer. A direct numerical solution of the Swift-Hohenberg…

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 study the curvature-induced bound states and the coherent transport properties for a particle constrained to move on a truncated cone-like surface. With longitudinal hard wall boundary condition, the probability densities and spectra…