A kinetic Monte carlo simulation of ordering process in Ti-Al system

Kazufumi Sato, Satoshi Takizawa, Seiji Miura, Tetsuo Mohri

Research output: Contribution to journalArticlepeer-review

Abstract

We perform kinetic Monte Carlo simulations of atomic diffusion in the Ti-Al system using activation energies calculated by embedded atom method (EAM). The activation energies strongly depend on the atomic species occupying the four atomic sites which locate nearest to the saddle point in the fcc lattice. It is found, however, that the configuration of atoms on the other sites surrounding the jumping atom plays an essential role in the atomic ordering process: we fail to reproduce the formation of ordered nuclei in using the activation energies which depend only on the configuration of the nearest four atoms, and the system rin disordered states even at very low temperatures. By introducing a correction term to the activation energies which takes into account the contribution of nearest neighbor atoms of the migrating atom, we can simulate growth of ordered embrios.

Original languageEnglish
Article number114003
Journaljournal of the physical society of japan
Volume78
Issue number11
DOIs
Publication statusPublished - 2009 Nov

Keywords

  • Activation energy
  • Atomic diffusion
  • Kinetic Monte Carlo simulation
  • Order-disorder transition
  • Ti-Al system

ASJC Scopus subject areas

  • Physics and Astronomy(all)

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