Related papers: Mechanical Properties and Failure Behavior of Phos…
Black phosphorus and its single-layer constituent, phosphorene, have emerged as promising two-dimensional materials with remarkable tribological properties. However, recent experimental investigations revealed that the their lubricating…
Atomistic simulations were utilized to obtain microscopic information of the elongation process in graphene sheets consisting of various embedded symmetric tilt grain boundaries (GBs). In contrast to pristine graphene, these GBs fractured…
We investigate the scattering of long-wavelength flexural phonons against grain boundaries in graphene using molecular dynamics simulations. Three symmetric tilt grain boundaires are considered: one with a misorientation angle of…
The Fe-based superconductors (FBS) are an important new class of superconducting materials. As with any new superconductor with a high transition temperature and upper critical field, there is a need to establish what their applications…
Grain boundaries can exist as different grain boundary phases (also called complexions) with individual atomic structures. The thermodynamics of these defect phases in high-angle grain boundaries were studied mostly with atomistic and phase…
Intralayer deformation in van der Waals (vdW) heterostructures is generally assumed to be negligible due to the weak nature of the interactions between the layers, especially when the interfaces are found incoherent. In the present work,…
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…
Based on density functional simulations combined with the Landauer transport theory, the mechanical strain impacts on the chemical bonds of phosphorene and their effects on the electronic properties are studied. Moreover, the effect of the…
Using molecular dynamics (MD) simulations, we explore the structural stability and mechanical integrity of phosphorene nanotubes (PNTs), where the intrinsic strain in the tubular PNT structure plays an important role. It is proposed that…
We have investigated by means of first principles calculations the structural and electronic properties of hydrogenated graphene structures with distinct grain boundary defects. Our total energy results reveal that the adsorption of a…
The dynamical mechanisms underlying the grain evolution and growth are of fundamental importance in controlling the structural properties of large-scale polycrystalline materials, but the effects of lattice ordering and distinct atomic…
We present an ab-initio investigation of effects of shear strain on band structure and electronic properties of 2D phosphorene. We carried out DFT calculations to determine the shear stress as a function of shear strain and found the…
The macroscopic behavior of polycrystalline materials is influenced by the local variation of properties caused by the presence of impurities and defects. The effect of these impurities at the atomic scale can either embrittle or strengthen…
Phosphorene, a newly fabricated two-dimensional (2D) nanomaterial, have exhibited promising application prospect in biology. Nonetheless, the wetting and diffusive properties of bio-fluids on phosphorene are still elusive. In this study,…
Molecular dynamics (MD) simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene allotropes (GAs) for H-coverage spanning the entire range (0-100%). Four allotropes (graphyne, cyclic…
The buckling of graphene nano-ribbons containing a grain boundary is studied using atomistic simulations where free and supported boundary conditions are invoked. We found that when graphene contains a small angle grain boundary the…
As a basic mechanical parameter, Poisson's ratio ({\nu}) measures the mechanical responses of solids against external loads. In rare cases, materials have a negative Poisson's ratio (NPR), and present an interesting auxetic effect. That is,…
The effect of columnar grain boundaries on the fracture toughness was investigated using micro-cantilever fracture testing with a bridge notch, and a unique hard coating consisting of two distinct microstructures: one with columnar grains…
Strengthening of materials and preventing abrupt fracture are really challenging jobs in the field of engineering and material science. Such problems can be resolved by using composite materials. In this work, we have studied the fracture…
By taking account of the electric-field-induced charge screening, a self-consistent calculation within the framework of the tight-binding approach is employed to obtain the electronic band structure of gated multilayer phosphorene and the…