相关论文: Mechanical Stability of 2D Ti2COx MXenes Under Com…
We evaluate the loss of stability of axially compressed slender and thick-walled tubes subject to a residual stress distribution. The nonlinear theory of elasticity, when used to analyze the underlying deformation, shows that the residual…
In this work, density functional theory calculations were carried out to explore the mechanical response, dynamical/thermal stability, electronic/optical properties and photocatalytic features of monoclinic As2X3 (X=S, Se and Te)…
We study the geometrically nonlinear behavior of uniformly compressed tensegrity prisms, through fully elastic and rigid--elastic models. The presented models predict a variety of mechanical behaviors in the regime of large displacements,…
Nanomaterials based on MoS2 are remarkably versatile; MoS2 nanoparticles are proven catalysts for processes such as hydrodesulphurization and the hydrogen evolution reaction, and transition metal dichalcogenides in general have recently…
Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear…
We have performed Density Functional Theory (DFT) based calculations to investigate the effects of stacking patterns on the electronic and magnetic properties of several Nitride MXenes. MXenes, a relatively new addition to the family of…
Central to most applications involving monolayer graphene is its mechanical response under various stress states. To date most of the work reported is of theoretical nature and refers to tension and compression loading of model graphene.…
In the dual-phase model of interacting nanoparticles stretching leads to a decrease in both coercive force $H_c$ and saturation remanence $I_{rs}$, and compression - to their growth. Magnetostatic interaction between particles also…
The discovery of high-Tc superconductivity around 80K in bilayer nickelate La3Ni2O7 under high pressure has expanded the family of high-Tc superconductors above the nitrogen boiling temperature. Recent studies have further shown that…
First-principles calculations are used to probe the effects of mechanical strain on the magnetic and optical properties of monolayer (ML) 2H-TaSe$_2$. A complex dependence of these physical properties on strain results in unexpected…
We use density functional theory to determine the equilibrium shape of graphene flakes, through the calculation of the edge orientation dependence of the edge energy and edge stress of graphene nanoribbons. The edge energy is a nearly…
Nematic elastomers are rubbery solids which have liquid crystals incorporated into their polymer chains. These materials display many unusual mechanical properties, one such being the ability to form fine-scale microstructure. In this work,…
Recently, laser-assisted chemical vapor deposition was used to synthesize a free-standing, continuous, and stable monolayer amorphous carbon (MAC). MAC is a pure carbon structure composed of randomly distributed five, six, seven, and eight…
Due to their exceptional mechanical and chemical properties and their natural abundance, cellulose nanocrystals (CNCs) are promising building blocks of sustainable polymer composites. However, the rapid gelation of CNC dispersions has…
The quantum-mechanochemical-reaction-coordinate simulations have been performed to investigate the mechanical properties of hydrogen functionalized graphene. The simulations disclosed atomically matched peculiarities that accompany the…
The yield surface in crystal plasticity can be approached from various directions during mechanical loading. We consider the competition between nanoindentation and tensile loading towards plastic yielding. For this purpose, we develop a…
Investigation on oxidation resistance of two-dimensional (2D) materials is critical for many of their applications, because 2D materials could have higher oxidation kinetics than their bulk counterparts due to predominant surface atoms and…
We use non-equilibrium atomistic molecular dynamics simulations of unentangled melts of linear and star polymers ($\mathrm{C_{25}H_{52}}$) to study the steady-state viscoelastic response under confinement within nanoscale hematite $\left (…
Thermoelectricity is a next-generation solution for efficient waste heat management. Although various thermoelectric materials exist, there is still a lot of scope for advancement, especially in room temperature applications. Recently,…
Based on atomistic simulations, the nonlinear elastic properties of monolayer graphene nanoribbons under quasistatic uniaxial tension are predicted, emphasizing the effect of edge structures (armchair and zigzag, without and with hydrogen…