Development of a direct kinetic Monte Carlo method for the investigation of nanostructure formation processes

2016 Fiscal Year Final Research Report

• Project/Area Number: 26410013
• Research Category: Grant-in-Aid for Scientific Research (C)
• Allocation Type: Multi-year Fund
• Section: 一般
• Research Field: Physical chemistry
• Research Institution: Nagoya University
• Principal Investigator: Irle Stephan 名古屋大学, トランスフォーマティブトランスフォーマティブ生命分子研究所, 教授 (00432336)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: kinetic Monte Carlo / nanostructure formation / extended timescale / molecular dynamics

Outline of Final Research Achievements

We have successfully connected the global reaction route mapping (GRRM) method for use with the density-functional tight-binding (DFTB) quantum chemical potential. Since DFTB is 3 orders of magnitude faster than conventional DFT methods, it became possible to use the GRRM-DFTB combination in on-the-fly kinetic Monte Carlo simulations. "flyKMC" achieved good agreement with the 1st order kinetics of carbon atom migration on an iron nanoparticle observed during independent quantum chemical molecular dynamics simulations using the DFTB potential.

Free Research Field

物理化学