Related papers: Comprehensive structural changes in nanoscale-defo…
In this paper we present NANOTCAD2D, a code for the simulation of the electrical properties of semiconductor-based nanoelectronic devices and structures in two-dimensional domains. Such code is based on the solution of the…
Nanocrystalline metals, i.e. metals in which the grain size is in the nanometer range, have a range of technologically interesting properties including increased hardness and yield strength. We present atomic-scale simulations of the…
Motivated by the theoretical observation that isotropic chirality can exist even in completely random systems, we design a dielectric metamaterial consisting of a random colloid of meta-atoms, which exhibits unprecedentedly high isotropic…
Without a periodic reference framework, local structures in noncrystalline solids are difficult to specify, but they still exert an enormous influence on materials properties. For example, thermomechanical responses of organic and inorganic…
The idea of quantum computation is the most promising recent developments in the high-tech domain, while experimental realization of a quantum computer poses a formidable challenge. Among the proposed models especially attractive are…
Classical molecular-dynamics simulations have been carried out to investigate densification mechanisms in silicon dioxide thin films deposited on an amorphous silica surface, according to a simplified ion-beam assisted deposition (IBAD)…
A chemical nanomachining process for the rapid, scalable production of nanostructure assemblies from silicon-on-insulator is demonstrated. The process is based on the spontaneous, local oxidation of Si induced by Au, which is selectively…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
Localized basis ab initio molecular dynamics simulation within the density functional framework has been used to generate realistic configurations of amorphous silicon carbide (a-SiC). Our approach consists of constructing a set of smart…
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…
Chemical segregation and structural transitions at interfaces are important nanoscale phenomena, making them natural targets for atomistic modeling, yet interatomic potentials must be fit to secondary physical properties. To isolate the…
Binary collision simulations of high-fluence 1 keV Si ion implantation into 8 nm thick SiO2 films on (001)Si were combined with kinetic Monte Carlo simulations of Si nanocrystal (NC) formation by phase separation during annealing. For…
Simulating interactions between non-spherical colloidal particles is computationally challenging due to the complex dependency of forces and energies on their geometry. We introduce and evaluate both descriptor-based and end-to-end models…
Polymer-derived ceramics combine the thermal stability of ceramics with the versatile properties of carbon domains, but modeling their atomic-scale evolution during processing remains elusive due to the limitations of traditional…
From first-principles calculations, we predict that transition metal (TM) atom doped silicon nanowires have a half-metallic ground state. They are insulators for one spin-direction, but show metallic properties for the opposite spin…
We present a parameterization of the Stillinger-Weber potential to describe the interatomic interactions within single-layer MoS2 (SLMoS2). The potential parameters are fitted to an experimentally-obtained phonon spectrum, and the resulting…
Nickel monosilicide (NiSi) has emerged as an excellent material of choice for source-drain contact applications below 45 nm node complementary metal-oxide-semiconductor (CMOS) technology. We have investigated the formation of nanoscale NiSi…
In order to predict the long-term effects of irradiation on the material properties of tungsten, a continuum approach to simulating the interactions of dislocation loops, which arise from radiation damage, is proposed. Continuum models of…
We discuss how simulations of mechanical properties of materials require descriptions at many different length scales --- from the nanoscale where an atomic description is appropriate, through a mesoscale where dislocation based…
Silicon self-assembly at step edges in the initial stage of homoepitaxial growth on a vicinal Si(111) surface is studied by scanning tunneling microscopy (STM). The resulting atomic structures change dramatically from a parallel array of…