Magnesium diffusion at dislocation in wurtzite-type GaN crystal

Kenji Harafuji, Katsuyuki Kawamura

Research output: Contribution to journalArticle

26 Citations (Scopus)

Abstract

The behavior of interstitial Mg atoms at an edge dislocation is studied in the wurtzite-type GaN crystal by molecular dynamics (MD) simulation. Parameters for a two-body interatomic potential are determined by the Hartree-Fock ab initia method. First, an edge dislocation extending to the [0001] direction is generated in an MD basic cell composed of about 11,000 atoms. Second, Mg atoms are placed at substitutional and interstitial positions in the MD basic cell, and the Mg atoms are traced. It is found that the diffusivity of Mg atoms at a dislocation is enhanced along the dislocation. At 1000K, the diffusivity of interstitial Mg atoms inside the dislocation core is approximately three orders of magnitude larger than that of interstitial Mg atoms located outside the dislocation. The enhanced diffusion along the dislocation originates from unbalanced atomic forces between the Mg atom and surrounding atoms

Original languageEnglish
Pages (from-to)6495-6504
Number of pages10
JournalJapanese Journal of Applied Physics, Part 1: Regular Papers and Short Notes and Review Papers
Volume44
Issue number9 A
DOIs
Publication statusPublished - Sep 8 2005

Keywords

  • Diffusion
  • Dislocation
  • GaN
  • Mg dopant
  • Molecular dynamics
  • Simulation
  • Two-body interatomic potential

ASJC Scopus subject areas

  • Engineering(all)
  • Physics and Astronomy(all)

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