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 language | English |
|---|---|
| Pages (from-to) | 2676-2682 |
| Number of pages | 7 |
| Journal | Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms |
| Volume | 266 |
| Issue number | 12-13 |
| DOIs | |
| Publication status | Published - Jun 1 2008 |
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All Science Journal Classification (ASJC) codes
- Nuclear and High Energy Physics
- Instrumentation
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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 journal › Article
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TY - JOUR
T1 - Molecular dynamics simulation of point defect accumulation in MgAl2O4
AU - Yamamoto, T.
AU - Chartier, A.
AU - Yasuda, K.
AU - Meis, C.
AU - Shiiyama, K.
AU - Matsumura, S.
PY - 2008/6/1
Y1 - 2008/6/1
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=44649180634&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=44649180634&partnerID=8YFLogxK
U2 - 10.1016/j.nimb.2008.03.231
DO - 10.1016/j.nimb.2008.03.231
M3 - Article
AN - SCOPUS:44649180634
VL - 266
SP - 2676
EP - 2682
JO - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
JF - Nuclear Instruments and Methods in Physics Research, Section B: Beam Interactions with Materials and Atoms
SN - 0168-583X
IS - 12-13
ER -