相关论文: Atomistic survey of grain boundary dislocation int…

A systematics of grain boundary (GB) segregation transitions and critical phenomena has been derived to expand the classical GB segregation theory. Using twist GBs as an example, this study uncovers when GB layering vs. prewetting…

We present a novel efficient implementation of the flexible boundary condition (FBC) method, initially proposed by Sinclair et al., for large single-periodic problems. Efficiency is primarily achieved by constructing a hierarchical matrix…

Progress toward a first-principles theory of plasticity and work-hardening is currently impeded by an insufficient picture of dislocation kinetics (the dynamic effect of driving forces in a given dislocation theory). This is because present…

Metals with fcc structure may exhibit deformation twinning under specific conditions, which is an interesting but somewhat elusive aspect of their deformation behavior. It is well acknowledged that the phenomenon occurs through the…

Starting from the assumption that all possible orientations of grains are equally probable, we prove that the geometric factor of thermodynamic dislocation theory for polycrystals subjected to axially symmetric tension or compression must…

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…

Recently, a dislocation free deformation mechanism was proposed by Kiritani et al., based on a series of experiments where thin foils of fcc metals were deformed at very high strain rates. In the experimental study, they observed a large…

Dislocation dynamics simulation is used to investigate the effect of grain size and grain shape on the flow stress in model copper grains. We consider grains of 1.25-10 $\mu$m size, three orientations (<135>, <100> and <111>) and three…

Polycrystalline materials undergoing coarsening can be represented as evolving networks of grain boundaries, whose statistical characteristics determine macroscopic materials properties. The process of formation of various statistical…

Dislocations are a central concept in materials science, which dictate the plastic deformation and damage evolution in materials. Layered materials such as graphite admit two general types of interlayer dislocations: basal and prismatic…

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…

To study the nanoscopic interaction between edge dislocations and a phase boundary within a two-phase microstructure the effect of the phase contrast on the internal stress field due to the dislocations needs to be taken into account. For…

We introduce a method to visualize dislocations along grain boundaries at the atomic level. It uses an atomic-level Nye tensor, representing the dislocation density. To calculate the Nye tensor at grain boundaries, we extend the…

We present extensive Molecular Dynamics simulations on species segregation in a granular mixture subject to vertical taps. We discuss how grain properties, e.g., size, density, friction, as well as, shaking properties, e.g., amplitude and…

Grain boundary (GB) segregation in magnesium (Mg) substantially influences its mechanical properties and performance. Atomic-scale modelling, typically using ab-initio or semi-empirical approaches, has mainly focused on GB segregation at…

We present a case study of the complex temperature dependence of grain boundary mobility. The same general incoherent twin boundary in different FCC metals is found to display antithermal, thermal, and mixed mobility during molecular…

Grain boundaries (GBs) can critically influence the microstructural evolution and various materials properties. However, a fundamental understanding of GBs in high-entropy alloys (HEAs) is lacking because of the complex couplings of the…

Grain boundaries (GBs) are ubiquitous in large-scale graphene samples, playing a crucial role in their overall performance. Due to their complexity, they are usually investigated as model structures, under the assumption of a fully relaxed…

Although continuum theory has been widely used to describe the long-range elastic behavior of dislocations, it is limited in its ability to describe mechanical behaviors that occur near dislocation cores. This limit of the continuum theory…

We derive a theory that describes homogeneous nucleation of grain boundary (GB) phases. Our analysis takes account of the energy resulting from the GB phase junction, the line defect separating two different GB structures, which is…