Paper Title:
Concurrent Coupling of Electronic-Density-Functional, Molecular Dynamics, and Coarse-Grained Particles Schemes for Multiscale Simulation of Nanostructured Materials
  Abstract

Feature sizes of useful electronic devices are becoming smaller and reaching nanometer ranges. There is increasing demand to perform dynamic simulations of such nano-devices with realistic sizes. To date, various kinds of simulation methods have been used for materials and devices including the density-functional theory (DFT) and the molecular dynamics (MD) for atomistic mechanics and the finite element method for continuum mechanics. We review recent progresses in our multiscale, hybrid simulation schemes that combine those methods. The coarse-grained particles (CG) method originally proposed by Rudd and Broughton [Phys. Rev. B58 (1998), p. R5893] has features suitable to such hybridization. We improve the CG method so that it is applicable to realistic nanostructured materials with large deformations. A novel hybridization scheme that couples the DFT method with the MD method is presented, which is applicable to virtually any selection of the DFT region in a wide range of materials. Hybrid DFT-MD simulations of the H2O reaction with nanostructured Si and alumina systems under stresses are performed, to demonstrate significant effects of stress on the chemical reaction.

  Info
Periodical
Edited by
Masaaki Naka and Toshimi Yamane
Pages
33-38
DOI
10.4028/www.scientific.net/MSF.502.33
Citation
S. Ogata, T. Igarashi, "Concurrent Coupling of Electronic-Density-Functional, Molecular Dynamics, and Coarse-Grained Particles Schemes for Multiscale Simulation of Nanostructured Materials ", Materials Science Forum, Vol. 502, pp. 33-38, 2005
Online since
December 2005
Export
Price
$35.00
Share

In order to see related information, you need to Login.

In order to see related information, you need to Login.

Authors: Laurent Pizzagalli, Guillaume Lucas
Abstract:Using first principles molecular dynamics and Nudged Elastic Band calculations, we have investigated the effect of irradiation on cubic...
247
Authors: Ming Liang Liao, Ting Wei Lian, Shin Pon Ju
Abstract:Temperature effects on tensile and compressive behaviours of an (8,8) boron nitride nanotube (BNNT) were investigated via the molecular...
125
Authors: Muhammad Mus-'ab Anas, Ahmad Puaad Othman, Geri Gopir
Chapter 9: Materials and Technologies in Electronics and Optoelectronics
Abstract:Density functional theory (DFT) by numerical basis-set calculations of silicon quantum dots (Si-QDs) passivated by hydrogen, ranging in size...
571
Authors: Ryo Kobayashi, Tomoyuki Tamura, Ichiro Takeuchi, Shuji Ogata
Chapter 1: Atomistic Studies on Deformation and Fracture
Abstract:The validity of the molecular dynamics (MD) simulation is highly dependent on the accuracy or reproducibility of interatomic potentials used...
69