相关论文: Multi-scale approach for strain-engineering of pho…
Using density functional tight-binding method, we studied the effect of grain boundaries on the mechanical properties and failure behavior of phosphorene. We found that the large angle tilt boundaries with a higher density of (5|7) defect…
A multi-scale model is presented for predicting the magnitude and rate of powder blending in a rotating drum blender. The model combines particle diffusion coefficient correlations from the literature with advective flow field information…
In this work we study the intercalation of monolayer phosphorene with nitrogen, lithium and calcium for exploring prospects of spintronic applications. The electronic and the magnetic properties of the intercalated structure are…
The existence of two-inequivalent valleys in the band structure of graphene has motivated the search of mechanisms that allow their separation and control for potential device applications. Among the several schemes proposed in the…
Strain-inducing deformations in graphene alter charge distributions and provide a new method to design specific features in the band structure and transport properties. Novel approaches implement engineered substrates to induce specifically…
Strain engineering is critical to the performance enhancement of electronic and thermoelectric devices because of its influence on the material thermal conductivity. However, current experiments cannot probe the detailed physics of the…
In this paper, phase field models are developed for multi-component vesicle membranes with different lipid compositions and membranes with free boundary. These models are used to simulate the deformation of membranes under the elastic…
Based on a new self-energy for atom-phonon interaction, preceding Comment argues about the insufficiency of the mathematical techniques within the Independent Boson Model (IBM) to study physisorption in graphene membranes. In this Reply, we…
Asymptotic homogenisation is considered for problems with integral constraints imposed on a slowly-varying microstructure; an insulator with an array of perfectly dielectric inclusions of slowly varying size serves as a paradigm. Although…
Phosphorene, a monolayer of black phosphorus (BP), is an elemental two-dimensional material with interesting physical properties, such as high charge carrier mobility and exotic anisotropic in-plane properties. To fundamentally understand…
A novel numerical approach to analyze the mechanical behavior within composite materials including the inelastic regime up to final failure is presented. Therefore, a second-gradient theory is combined with phase-field methods to fracture.…
Plastic deformation of micron-scale crystalline materials differ considerably from bulk ones, because it is characterized by random strain bursts. To obtain a detailed picture about this stochastic phenomenon, micron sized pillars have been…
Quite recently I have proposed a nonperturbative dynamical effective field model (DEFM) to quantitatively describe the dynamics of interacting ferrofluids. Its predictions compare very well with the results from simulations. In this paper I…
We review some recent coarse-graining and multi-scale methods, but also put forward some new ideas for addressing such issues. We find that, if one is guided by nonequilibrium statistical mechanics and thermodynamics, it is possible to…
Phosphorene, a new elemental two dimensional (2D) material recently isolated by mechanical exfoliation, holds the feature of a direct band gap of around 2.0 eV, overcoming graphene's weaknesses (zero band gap) to realize the potential…
We introduce a torsional force field for sp$^2$ carbon to augment an in-plane atomistic potential of a previous work (Kalosakas et al, J. Appl. Phys. {\bf 113}, 134307 (2013)) so that it is applicable to out-of-plane deformations of…
Due to its strong bonds graphene can stretch up to 25% of its original size without breaking. Furthermore, mechanical deformations lead to the generation of pseudo-magnetic fields (PMF) that can exceed 300 T. The generated PMF has opposite…
Recent technical advances in dealing with finite-size errors make quantum Monte Carlo methods quite appealing for treating extended systems in electronic structure calculations, especially when commonly-used density functional theory (DFT)…
Newly fabricated monolayer phosphorene and its few-layer structures are expected to be promising for electronic and optical applications because of their finite direct band gaps and sizable but anisotropic electronic mobility. By…
Under the application of a force, a material will deform and, hence, the crystal lattice will experience strain. This induced strain will alter the electronic properties of the material. In particular, strain in graphene generates an…