相关论文: Mechanical Stability of 2D Ti2COx MXenes Under Com…
Transition metal carbides include a wide variety of materials with attractive properties that are suitable for numerous and diverse applications. Most recent experimental advance could provide a path toward successful synthesis of…
Two-dimensional MXenes are promising solid lubricants, but the roles of compositional complexity and surface chemistry in governing interfacial friction remain unclear. Here, we systematically investigate the adhesion and friction behaviors…
Two-dimensional (2D) molybdenum disulfide (MoS2) has attracted significant attention because of its outstanding properties, suitable for application in several critical technologies like, solar cells, photocatalysis, lithium-ion batteries,…
Molecular dynamics simulations are performed to investigate the buckling of single-layer MoS2 under uniaxial compression. The strain rate is found to play an important role on the critical buckling strain, where higher strain rate leads to…
Control of surface functionalization of MXenes holds great potential, and in particular, may lead to tuning of magnetic and electronic order in the recently reported magnetic Cr2TiC2Tx. Here, vacuum annealing experiments of Cr2TiC2Tx are…
Morphology mediates the interplay between the structure and electronic transport in atomically thin nanoribbons such as graphene as the relaxation of edge stresses occurs preferentially via out-of-plane deflections. In the case of…
Hybrid materials of MXenes (2D carbides and nitrides) and transition-metal oxides (TMOs) have shown great promise in electrical energy storage and 2D heterostructures have been proposed as the next-generation electrode materials to expand…
Molecular dynamics simulations on tensile deformation of initially defect free single crystal copper nanowire oriented in <001>{100} has been carried out at 10 K under adiabatic and isothermal loading conditions. The tensile behaviour was…
In this study, the analysis of the mechanical response of realistic fullerene-nanotube nanotruss networks with face-centered cubic geometry is performed by using molecular dynamics with reactive potentials. In particular, the mechanical…
We study the elastic deformation of few layers (5 to 25) thick freely suspended MoS2 nanosheets by means of a nanoscopic version of a bending test experiment, carried out with the tip of an atomic force microscope. The Young's modulus of…
Graphene, one of the strongest materials ever discovered, triggered the exploration of many 2D materials in the last decade. However, the successful synthesis of a stable nanomaterial requires a rudimentary understanding of the relationship…
We fabricate freely suspended nanosheets of MoS2 which are characterized by quantitative optical microscopy and high resolution friction force microscopy. We study the elastic deformation of freely suspended nanosheets of MoS2 using an…
Surface stresses, in nano-sized anode particles undergoing chemomechanical interactions, have a relaxing effect on the diffusion-induced stresses thus improving the mechanical endurance of the particles, whereas, the compressive effect of…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Mechanical deformations, either spontaneously occurring during sample preparation or purposely induced in their nanoscale manipulation, drastically affect the electronic and optical properties of transition metal dichalcogenide monolayers.…
Transition metal dichalcogenides (TMDCs) are promising materials for applications in nanoelectronics and correlated fields, where their metallic edge states play a fundamental role in the electronic transport. In this work, we investigate…
The mechanical response of single and multiple graphene sheets under uniaxial compressive loads was studied with molecular dynamics simulations, using different semi-empirical force fields at different boundary conditions or constrains.…
In this work, we report on the mechanical responses and fracture behavior of pristine and defected monolayer 1T-Titanium Disulfide using classical molecular dynamics simulation. We investigated the effect of temperature, strain rate and…
Many printed electronic applications require strain-independent electrical properties to ensure deformation-independent performance. Thus, developing printed, flexible devices using 2D and other nanomaterials will require an understanding…
Molecular Dynamics (MD) simulations have been carried out to investigate the deformation behaviour of <110>/{111} body centered cubic (BCC) Fe nanowires under tensile and compressive loading. An embedded atom method (EAM) potential was used…