Strength and Deformation Behavior of Graphene Aerogel of Different Morphologies.

Graphene aerogels are of high interest nowadays since they have ultralow density, rich porosity, high deformability, and good adsorption. In the present work, three different morphologies of graphene aerogels with a honeycomb-like structure are considered. The strength and deformation behavior of these graphene honeycomb structures are studied by molecular dynamics simulation.

Prediction of Zn(V, Nb, Ta)N Monolayers for Optoelectronic Applications.

A new family of ternary nitride materials, Zn(V, Nb, Ta)N monolayers, is predicted. A fabrication mechanism of the Zn(V, Nb, Ta)N monolayers is proposed based on the chemical vapor deposition approach used for their bulk counterparts. The calculations show that these monolayers are thermodynamically and environmentally stable and that the ZnVN monolayer is the most stable and the easiest to synthesize.

Prediction and Characterization of Two-Dimensional ZnVN.

A two-dimensional (2D) monolayer of a novel ternary nitride ZnVN is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary nitride thin films, calculations of formation and exfoliation energies, and molecular dynamics simulations. A comprehensive characterization of 2D ZnVN, including investigation of its optoelectronic and mechanical properties, is conducted.

Metal/Graphene Composites: A Review on the Simulation of Fabrication and Study of Mechanical Properties.

Although carbon materials, particularly graphene and carbon nanotubes, are widely used to reinforce metal matrix composites, understanding the fabrication process and connection between morphology and mechanical properties is still not understood well. This review discusses the relevant literature concerning the simulation of graphene/metal composites and their mechanical properties. This review demonstrates the promising role of simulation of composite fabrication and their properties.

Effect of the stiffness of interparticle bonds on properties of delocalized nonlinear vibrational modes in an fcc lattice.

Delocalized nonlinear vibrational modes (DNVMs) supported in crystal lattices are exact solutions to the equations of motion of particles that are determined by the symmetry of the lattices. DNVMs exist for any vibration amplitudes and for any interparticle potentials. It is important to know how the properties of DNVMs depend on the parameters of interparticle potentials.

Methodologyfor Molecular Dynamics Simulation of Plastic Deformation of a Nickel/Graphene Composite.

In this study, some features of molecular dynamics simulation for evaluating the mechanical properties of a Ni/graphene composite and analyzing the effect of incremental and dynamic tensile loading on its deformation are discussed. A new structural type of the composites is considered: graphene network (matrix) with metal nanoparticles inside. Two important factors affecting the process of uniaxial tension are studied: tension strain rate (5 ×10-3 ps-1 and 5 ×10-4 ps-1) and simulation temperature (0 and 300 K).

Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability.

A large number of novel two-dimensional (2D) materials are constantly being discovered and deposited in databases. Consolidated implementation of machine learning algorithms and density functional theory (DFT)-based predictions have allowed the creation of several databases containing an unimaginable number of 2D samples. As the next step in this chain, the investigation leads to a comprehensive study of the functionality of the invented materials.

First-Principles Prediction of Two-Dimensional BCP and BCP: Structural Stability, Fundamental Properties, and Renewable Energy Applications.

The existence of two novel hybrid two-dimensional (2D) monolayers, 2D BCP and 2D BCP, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic stability. 2D BCP is a moderate band gap semiconductor, while 2D BCP is a zero band gap semiconductor.