Simulation of nanowire fragmentation by means of kinetic Monte Carlo approach: 2D case

Abstract

In the present paper, the evolution over time of flat nanowires (NWs) with different widths and at different temperatures is simulated by computer modeling and analyzed. The results can be applied to a wide range of physical systems as the NWs could be parts of nanoelectronic devices or nanosystems, e.g., nanofractals, which can be created during the deposition of nanoparticles on surfaces. The present paper deals with the initial stages of nanowire evolution aiming at the elucidation of the essential features of the fragmentation process. It is demonstrated that the breakup of NWs is driven by the diffusivity of the particles at periphery. The microscopic parameters characterizing the fragmentation are established. The dependence of the time required for the first fragmentation on the nanowire width is presented. The temperature dependence of the nanowire fragmentation is also examined. The dependences of the maximum number of islands created in the fragmentation process on the nanowire width and the temperature are derived. Examination of the temperature dependence of the first fragmentation instant and number of islands as well as the dependence of these quantities on the nanowire width gives the possibility to establish the relationships between experimental observations and microscopic parameters of the system.

Molecular dynamics for irradiation driven chemistry: application to the FEBID process*

“…The MBN Explorer program 2 [26,28,29] is an advanced software package for complex biomolecular, nano-and mesoscopic system simulations. It is suitable for classical molecular dynamics, Monte Carlo [30][31][32][33][34] and relativistic dynamics simulations [35][36][37][38] of a large range of molecular systems, such as nano- [39,40] and biological systems, nanostructured materials [41,42], composite/hybrid materials [43][44][45][46], gases, liquids, solids and various interfaces [47,48], with sizes ranging from atomic to mesoscopic. Among applications of MBN Explorer are also the simulations of thermo-mechanical damage in biological systems, e.g.…”

A coarse-grained Monte Carlo approach to diffusion processes in metallic nanoparticles

“…In some cases, models of reduced dimensionality are able to deliver very accurate results, as has been shown in the case of silver cluster fractals on graphite [19,20]. Experimental studies revealed that silver clusters on graphite arrange themselves in dendritic structures [22,23].…”

“…In comparison to the comprehensive MBN package our method can be considered as a "top-down" approach in the sense of accessing nanostructures from the macroscopic side based on microscopy image data, while comparable stochastic Monte Carlo based algorithms, as implemented in the MBN package, are starting at the atomic scale but employ a grouping of atoms into clusters in order to address larger systems. Recently, the latter type of approach has been successfully applied to the description of surface diffusion of Ag 800 nanoparticles on graphite surfaces [19,20], and has also been extended to three dimensions via a stacking of the metallic nanoparticles [21]. As will be shown below, our treatment of surface kinetics via Monte Carlo sampling is very similar to these earlier studies on silver clusters, but with the conceptional difference that in our case fictitious, finite portions of metal, with their volume defined by the resolution of input TEM images, are subject to a random repositioning, and not well-defined concrete metal clusters.…”

Advances in multiscale modeling for novel and emerging technologies

“…The transformation of the system is governed by several kinetic rates chosen according to the model considered. Due to its probabilistic nature, this methodology permits studying dynamical processes involving complex molecular systems on timescales significantly exceeding the characteristic timescales of conventional MD simulations [16][17][18]. The KMC method is ideal in situations when certain minor details of dynamic processes become inessential, and the major transition of the system to new states can be described by a few kinetic rates, determined through the corresponding physical parameters.…”