Internally Consistent Approach for Modeling Solid-State Aggregation: I. Atomistic Calculations of Vacancy Clustering in Silicon

An Internally Consistent Approach for Modeling Solid-State Aggregation: II. Mean-Field Representation of Atomistic Processes

Investigation of Vacancy Defects on the Young’s Modulus of Carbon Nanotube Reinforced Composites in Axial Direction via a Multiscale Modeling Approach

In this article, the influence of various vacancy defects on the Young’s modulus of carbon nanotube (CNT) - reinforcement polymer composite in the axial direction is investigated via a structural model in ANSYS software. Their high strength can be affected by the presence of defects in the nanotubes used as reinforcements in practical nanocomposites. Molecular structural mechanics (MSM)/finite ...

Feature activated molecular dynamics: an efficient approach for atomistic simulation of solid-state aggregation phenomena.

An efficient approach is presented for performing efficient molecular dynamics simulations of solute aggregation in crystalline solids. The method dynamically divides the total simulation space into "active" regions centered about each minority species, in which regular molecular dynamics is performed. The number, size, and shape of these regions is updated periodically based on the distributio...

Effect of Curvature on the Mechanical Properties of Graphene: A Density Functional Tight-binding Approach

Due to the high cost of experimental analyses, researchers used atomistic modeling methods for predicting the mechanical behavior of the materials in the fields of nanotechnology. In the pre-sent study the Self-Consistent Charge Density Functional Tight-Binding (SCC-DFTB) was used to calculate Young's moduli and average potential energy of the straight and curved graphenes with different curvat...

Excitation Properties of Silicon Vacancy in Silicon Carbide

Isolated point defects possessing a high spin ground state and below-band-gap excitation may play a key role in realizing solid state quantum bits in semiconductors which are the basic building blocks of quantum computers. The silicon vacancy in silicon carbide provides these features, making it a feasible candidate in this special and emerging field of science. However, the exact nature of the...