Related papers: Mechanical Properties and Failure Behavior of Phos…
We have developed a new global optimization method for the determination of interface structure based on the differential evolution algorithm. Here, we applied this method to search for the ground state atomic structures of the grain…
The interaction between boron and hydrogen at grain boundaries has been investigated experimentally and numerically in boron-doped and boron-free martensitic steels using thermal desorption spectrometry (TDS) and ab initio calculations. The…
Using a phase-field model, we study the surface diffusion-controlled grooving of a moving grain boundary under the influence of an external magnetic field in thin films of a nonmagnetic material. The driving force for the grain boundary…
The sharp growth of the fracture toughness after brittle-ductile transition happens at grain sizes approximately equal to the plastic zone size. Here we analyze the influence of the grain boundary on the evolution of the ensemble of…
The presence of defects such as vacancies in solids has prominent effects on their mechanical properties. It not only modifies the stiffness and strength of materials, but also changes their morphologies. The latter effect is extremely…
Recent reports on the fabrication of phosphorene, i.e., mono- or few-layer black phosphorus, have raised exciting prospects of an outstanding two-dimensional (2D) material that exhibits excellent properties for nanodevice applications. Here…
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…
In this study, we address damage initiation and micro-crack formation in ductile failure of polycrystalline metals. We show how our recently published thermodynamic framework for ductile phase-field fracture of single crystals can be…
We show that Friedel oscillations (FO) in grapehene are strongly affected by the chirality of electrons in this material. In particular, the FO of the charge density around an impurity show a faster, $1/r^3$, decay than in conventional 2D…
As a model of composite material, the fiber bundle model has been chosen -where a bundle of fibers is subjected to external load and fibers have distributed thresholds. For different loading conditions, such a system shows few precursors…
We propose a new statistical physics model to study equilibrium solute segregation at grain boundaries and the resulting embrittlement effect. This low-temperature expansion model is general and efficient, and its parameters can be obtained…
The impact of vacancies on spin-resolved electronic properties of quantum dots (QDs) in phosphorene-based junctions, are investigated numerically. Regardless of the crystal orientation, a phosphorene nanoribbon (PNR) containing a…
Understanding hydrogen-grain boundary (GB) interactions is critical to the analysis of hydrogen embrittlement in metals. This work presents a mesoscale fully kinetic model to investigate the effect of GB misorientation on hydrogen diffusion…
The newly emerging monolayer phosphorene was recently predicted to be a promising thermoelectric material. In this work, we propose to further enhance the thermoelectric performance of phosphorene by the strain-induced band convergence. The…
Two dimensional few-layer black phosphorus crystal structures have recently fabricated and demonstrated great potential in applications of electronics. In this work, we employed first principles density functional theory calculations to…
Since it is now possible to record vibrational spectra at nanometer scales in the electron microscope it is of interest to explore whether defects such as dislocations or grain boundaries will result in measurable changes of the spectra.…
This work proposes an investigation on the scaling of the structural strength of polymer/graphene nanocomposites. To this end, fracture tests on geometrically scaled Single Edge Notch Bending (SENB) specimens with varying contents of…
Grain boundaries with [111] tilt axes are common in polycrystalline face centered cubic metals. For copper (111) films, emergent grain boundaries close to surface have tilt axes that are shifted away from [111] that are lower in energy than…
Membranes of carbon allotropes comprised solely of densely packed pentagonal rings, known as pentagraphene, exhibit negative Poisson's ratio (auxetic behavior) and a bandgap of $3.2$ eV. In this work, we investigated the structural…
Rippling is an inherent quality of two-dimensional materials playing an important role in determining their properties. Here, we study the effect of structural corrugations on the electronic and transport properties of monolayer black…