Related papers: Mechanical Properties and Failure Behavior of Phos…
In an effort to investigate the link between failure mechanisms and the geometry of fractures of compacted grains materials, a detailed statistical analysis of the surfaces of fractured Fontainebleau sandstones has been achieved. The…
In this paper a systematic examination of graphene/hexagonal boron nitride (g/hBN) bilayers is presented, through a recently developed two-dimensional phase field crystal model that incorporates out-of-plane deformations. The system…
Lacking a band gap largely limits the application of graphene in electronic devices. Previous study shows that grain boundaries (GBs) in polycrystalline graphene can dramatically alter the electrical properties of graphene. Here, we…
Phosphorene, a recently fabricated two dimensional puckered honeycomb structure of phosphorus, showed promising properties for applications of nano-electronics. In this work, we report our findings of chemical scissors effects on…
Graphene and carbon nanotubes have extraordinary mechanical and electronic properties. Intrinsic line defects such as local non-hexagonal reconstructions or grain boundaries, however, significantly reduce the tensile strength, but feature…
An effective computational framework of an anisotropic phase field model is used to explore the effects of interface properties, effective critical energy release rates and hole shapes on the failure process of fibre-reinforced composites…
ReaxFF provides a method to model reactive chemical systems in large-scale molecular dynamics simulations. Here, we developed ReaxFF parameters for phosphorus and hydrogen to give a good description of the chemical and mechanical properties…
A multi-scale approach for the theoretical description of deformed phosphorene is presented. This approach combines a valence-force model to relate macroscopic strain to microscopic displacements of atoms and a tight-binding model with…
Grain boundaries (GBs) and interfaces in polycrystalline materials are significant research subjects in the field of materials science. Despite a more than 50-year history of their study, there are still many open questions. The main…
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…
Extended defects, including exposed surfaces and grain boundaries, are critical to the properties of polycrystalline solid electrolytes in all-solid-state batteries (ASSBs). These defects can significantly alter the mechanical and…
Grain boundary-based mechanisms are known to control the plastic deformation and failure of nanocrystalline metals, with manipulation of the boundary structure a promising path for tuning this response. In this study, the role of…
The encapsulation of two-dimensional layered materials such as black phosphorus is of paramount importance for their stability in air. However, the encapsulation poses several questions, namely, how it affects, via the weak van der Waals…
Understanding phonon scattering by topological defects in graphene is of particular interest for thermal management in graphene-based devices. We present a study that quantifies the roles of the different mechanisms governing defect phonon…
Understanding and engineering the domain boundaries in chemically vapor deposited (CVD) monolayer graphene will be critical for improving its properties. In this study, a combination of transmission electron microscopy (TEM) techniques…
Polyurethane adhesives are extensively used in manufacturing of the lightweight components. These adhesives are hygroscopic in nature causing the material to degrade their mechanical properties due to ageing under environmental conditions.…
Grain boundaries, the two-dimensional (2D) defects between differently oriented crystals, control mechanical and transport properties of materials. Our fundamental understanding of grain boundaries is still incomplete even after nearly a…
Grain boundary segregation controls properties of polycrystalline materials such as their susceptibility to intergranular cracking. It is of interest to engineer alloy chemistry to enhance grain boundary cohesion to prevent intergranular…
Graphyne is a porous two-dimensional carbon allotrope of graphene that possesses interesting physical properties, including non-null bandgap. It is composed of carbon hexagonal rings or carbon-carbon bonds connected by acetylenic chains.…
Rhombohedral multilayer graphene hosts a rich landscape of correlated symmetry-broken phases, driven by strong interactions from its flat band edges. Aligning to hexagonal boron nitride (hBN) creates a moir\'e pattern, leading to recent…