Molecular dynamics simulation of point defect accumulation in MgAl2O4

T. Yamamoto, A. Chartier, K. Yasuda, C. Meis, K. Shiiyama, S. Matsumura

Research output: Contribution to journalArticle

14 Citations (Scopus)

Abstract

The kinetics of phase transformation under irradiation of magnesium aluminate spinel MgAl2O4 has been investigated by means of continuous Frenkel pair introduction in the framework of empirical potential molecular dynamics simulations. Phase transformation to defective rock-salt structure was observed with a cation displacement dose rate of 5 × 108 dpc/s (dpc: displacements per cation) at temperatures ranging from 30 to 2200 K. The critical dose for the phase transformation is in the range of 0.5-2.5 dpc, and it is prolonged with increasing temperature. No amorphization was realized in the simulations at 30 K up to a dose of 68 dpc with an accelerated displacement dose rate of 5 × 109 dpc/s.

Original languageEnglish
Pages (from-to)2676-2682
Number of pages7
JournalNuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
Volume266
Issue number12-13
DOIs
Publication statusPublished - Jun 1 2008

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Point defects
point defects
Molecular dynamics
Phase transitions
molecular dynamics
phase transformations
dosage
Computer simulation
Positive ions
simulation
Amorphization
cations
halites
Magnesium
Rocks
Irradiation
Salts
spinel
magnesium
Temperature

All Science Journal Classification (ASJC) codes

  • Nuclear and High Energy Physics
  • Instrumentation

Cite this

Molecular dynamics simulation of point defect accumulation in MgAl2O4. / Yamamoto, T.; Chartier, A.; Yasuda, K.; Meis, C.; Shiiyama, K.; Matsumura, S.

In: Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms, Vol. 266, No. 12-13, 01.06.2008, p. 2676-2682.

Research output: Contribution to journalArticle

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