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.
N1 - Funding Information:
T.Y. and A.C. would like to thank the support to their exchange and stays by CEA-Saclay and Kyushu University. This work is supported in part by the Grand-in-Aid for Scientific Research from JSPS under contract of #18206068 and #1706199. Some calculations were done in CEA-Saclay, under DRI funding and using the Godunov cluster. The authors are grateful to P.Y. Cordier (DRI) and E. Audit (DSM) for their cordial help.
Copyright:
Copyright 2008 Elsevier B.V., All rights reserved.
PY - 2008/6
Y1 - 2008/6
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.
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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 -