Isogeometric boundary element method analysis for dielectric target shape optimization in electromagnetic scattering.

In order to optimize the overall form of electromagnetic scattering in two-dimensional dielectric media, this work offers a frequency-domain boundary element method based on isogeometric analysis. The Isogeometric boundary element method (IGABEM) is used to guarantee geometric correctness during optimization and prevent over-refinement of the mesh. Non-uniform rational B-splines are used to discretize the boundary integrals of the model, enabling rapid numerical computation while ensuring high accuracy.

General Entropy Approach Toward Ultratough Sustainable Plastics.

Entropy is a universal concept across the physics of mixtures. While the role of entropy in other multicomponent materials has been appreciated, its effects in polymers and plastics have not. In this work, it is demonstrated that the seemingly small mixing entropy contributes to the miscibility and performance of polymer alloys.

Ideal plasticity and shape memory of nanolamellar high-entropy alloys.

Understanding the relationship among elemental compositions, nanolamellar microstructures, and mechanical properties enables the rational design of high-entropy alloys (HEAs). Here, we construct nanolamellar AlCoCuFeNi HEAs with alternating high- and low-Al concentration layers and explore their mechanical properties using a combination of molecular dynamic simulation and density functional theory calculation. Our results show that the HEAs with nanolamellar structures exhibit ideal plastic behavior during uniaxial tensile loading, a feature not observed in homogeneous HEAs.

Failure modes and mechanisms of layered h-BN under local energy injection.

Layered h-BN may serve as an important dielectric and thermal management material in the next-generation nanoelectronics, in which its interactions with electron beam play an important role in device performance and reliability. Previous studies report variations in the failure strength and mode. In this study, using molecular dynamics simulations, we study the effect of local heat injection due to the electron beam and h-BN interaction on the failure start time and failure mode.

Exploring the structure-property relationship of three-dimensional hexagonal boron nitride aerogels with gyroid surfaces.

Three-dimensional hexagonal boron nitride aerogels (hBNAGs) are novel porous materials with many promising applications such as energy storage, thermal insulation and sensing. However, the structure-property relationships of hBNAGs in complicated thermo-mechanical coupled environments are still not clear. In this study, we employed a binary phase-field crystal (PFC) model to construct the atomic structures of hBNAGs, upon which the mechanical and thermal behaviors of hBNAGs were systematically investigated using large-scale atomistic simulations.

The mechanical and thermal properties of MoS-WSe lateral heterostructures.

The recently fabricated monolayer MoS2-WSe2 lateral heterostructures are promising for many interesting applications, such as p-n diodes, photodetectors, transistors, sensors, light-emitting diodes and thermoelectric and flexible nanodevices. In this work, we study the mechanical and thermal properties of MoS2-WSe2 lateral heterostructures by using molecular dynamics (MD) simulations based on the recently parameterized Stillinger-Weber (SW) potential. It is found that the fracture strength and fracture strain of MoS2-WSe2 lateral heterostructures are dictated by the mechanical properties of MoS2, and are very sensitive to temperature.

Large diffusion anisotropy and orientation sorting of phosphorene nanoflakes under a temperature gradient.

We perform molecular dynamics simulations to investigate the motion of phosphorene nanoflakes on a large graphene substrate under a thermal gradient. It is found that the atomic interaction between the graphene substrate and the phosphorene nanoflake generates distinct rates of motion for phosphorene nanoflakes with different orientations. Remarkably, for square phosphorene nanoflakes, the motion of zigzag-oriented nanoflakes is 2-fold faster than those of armchair-oriented and randomly-oriented nanoflakes.

Graphene membranes with nanoslits for seawater desalination via forward osmosis.

Stacked graphene (GE) membranes with cascading nanoslits can be synthesized economically compared to monolayer nanoporous GE membranes, and have potential for molecular separation. This study focuses on investigating the seawater desalination performance of these stacked GE layers as forward osmosis (FO) membranes by using molecular dynamics simulations. The FO performance is evaluated in terms of water flux and salt rejection and is explained by analysing the water density distribution and radial distribution function.

Thermal conductivity of a h-BCN monolayer.

A hexagonal graphene-like boron-carbon-nitrogen (h-BCN) monolayer, a new two-dimensional (2D) material, has been synthesized recently. Herein we investigate for the first time the thermal conductivity of this novel 2D material. Using molecular dynamics simulations based on the optimized Tersoff potential, we found that the h-BCN monolayers are isotropic in the basal plane with close thermal conductivity magnitudes.

Thermal stability and thermal conductivity of phosphorene in phosphorene/graphene van der Waals heterostructures.

Phosphorene, a new two-dimensional (2D) semiconducting material, has attracted tremendous attention recently. However, its structural instability under ambient conditions poses a great challenge to its practical applications. A possible solution for this problem is to encapsulate phosphorene with more stable 2D materials, such as graphene, forming van der Waals heterostructures.

Atomic vacancies significantly degrade the mechanical properties of phosphorene.

Due to low formation energies, it is very easy to create atomic defects in phosphorene during its fabrication process. How these atomic defects affect its mechanical behavior, however, remain unknown. Here, we report on a systematic study of the effect of atomic vacancies on the mechanical properties and failure behavior of phosphorene using molecular dynamics simulations.

Some Aspects of Thermal Transport across the Interface between Graphene and Epoxy in Nanocomposites.

Owing to the superior thermal properties of graphene, graphene-reinforced polymer nanocomposites hold great potential as the thermal interface materials (TIMs) dissipating heat for electronic packages. However, this application is greatly hindered by the high thermal resistance at the interface between graphene and polymer. In this paper, some important aspects of the improvement of the thermal transport across the interface between graphene and epoxy in graphene-epoxy nanocomposites, including the effectiveness of covalent and noncovalent functionalization, isotope doping, and acetylenic linkage in graphene are systematically investigated using molecular dynamics (MD) simulations.

Thermal conductivities of single- and multi-layer phosphorene: a molecular dynamics study.

As a new two-dimensional (2D) material, phosphorene has drawn growing attention owing to its novel electronic properties, such as layer-dependent direct bandgaps and high carrier mobility. Herein we investigate the in-plane and cross-plane thermal conductivities of single- and multi-layer phosphorene, focusing on geometrical (sample size, orientation and layer number) and strain (compression and tension) effects. A strong anisotropy is found in the in-plane thermal conductivity with its value along the zigzag direction being much higher than that along the armchair direction.

In-plane and cross-plane thermal conductivities of molybdenum disulfide.

We investigate the in-plane and cross-plane thermal conductivities of molybdenum disulfide (MoS2) using non-equilibrium molecular dynamics simulations. We find that the in-plane thermal conductivity of monolayer MoS2 is about 19.76 W mK(-1).

Mechanical properties of methyl functionalized graphene: a molecular dynamics study.

Molecular dynamics simulations have been performed to study the mechanical properties of methyl (CH(3)) functionalized graphene. It is found that the mechanical properties of functionalized graphene greatly depend on the location, distribution and coverage of CH(3) radicals on graphene. Surface functionalization exhibits a much stronger influence on the mechanical properties than edge functionalization.