Molecular dynamics simulation of point defect accumulation in MgAl2O4
作者： T. Yamamoto , A. Chartier , K. Yasuda , C. Meis , K. Shiiyama
DOI: 10.1016/J.NIMB.2008.03.231
关键词: Irradiation 、 Frenkel defect 、 Phase (matter) 、 Thermodynamics 、 Spinel 、 Molecular dynamics 、 Kinetics 、 Materials science 、 Displacement (vector) 、 Crystallographic defect
摘要: Abstract The kinetics of phase transformation under irradiation magnesium aluminate spinel MgAl2O4 has been investigated by means continuous Frenkel pair introduction in the framework empirical potential molecular dynamics simulations. Phase to defective rock-salt structure was observed with a cation displacement dose rate 5 × 108 dpc/s (dpc: displacements per cation) at temperatures ranging from 30 2200 K. critical for is range 0.5–2.5 dpc, and it prolonged increasing temperature. No amorphization realized simulations 30 K up 68 dpc an accelerated 5 × 109 dpc/s.
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Jincheng Du, Louis R. Corrales, Thermal kinetics of glass simulations Physics and Chemistry of Glasses. ,vol. 46, pp. 420- 424 ,(2005)
D. Bacorisen, Roger Smith, B. P. Uberuaga, K. E. Sickafus, J. A. Ball, R. W. Grimes, Atomistic simulations of radiation-induced defect formation in spinels:MgAl2O4,MgGa2O4, andMgIn2O4 Physical Review B. ,vol. 74, pp. 214105- ,(2006) , 10.1103/PHYSREVB.74.214105
Jie Lian, Jian Chen, L. M. Wang, Rodney C. Ewing, J. Matt Farmer, Lynn A. Boatner, K. B. Helean, Radiation-induced amorphization of rare-earth titanate pyrochlores Physical Review B. ,vol. 68, pp. 134107- ,(2003) , 10.1103/PHYSREVB.68.134107
Kurt E. Sickafus, Ning Yu, Michael Nastasi, Amorphization of MgAl2O4 spinel using 1.5 MeV Xe+ ions under cryogenic irradiation conditions Journal of Nuclear Materials. ,vol. 304, pp. 237- 241 ,(2002) , 10.1016/S0022-3115(02)00901-7
K. Yasuda, T. Yamamoto, M. Shimada, S. Matsumura, Y. Chimi, N. Ishikawa, Atomic structure and disordering induced by 350 MeV Au ions in MgAl2O4 Nuclear Instruments & Methods in Physics Research Section B-beam Interactions With Materials and Atoms. ,vol. 250, pp. 238- 244 ,(2006) , 10.1016/J.NIMB.2006.04.164
Stephan Klemme, Martin Ahrens, Low-temperature heat capacities of MgAl 2 O 4 and spinels of the MgCr 2 O 4 -MgAl 2 O 4 solid solution pacific rim conference on multimedia. ,vol. 34, pp. 59- 72 ,(2007) , 10.1007/S00269-006-0128-4
S.J. Zinkle, Effect of irradiation spectrum on the microstructural evolution in ceramic insulators Journal of Nuclear Materials. ,vol. 219, pp. 113- 127 ,(1995) , 10.1016/0022-3115(94)00662-8
A. Chartier, C. Meis, J.-P. Crocombette, W. J. Weber, L. R. Corrales, Molecular dynamic simulation of disorder induced amorphization in pyrochlore. Physical Review Letters. ,vol. 94, pp. 025505- ,(2005) , 10.1103/PHYSREVLETT.94.025505
Kurt E. Sickafus, John M. Wills, Norman W. Grimes, Structure of Spinel Journal of the American Ceramic Society. ,vol. 82, pp. 3279- 3292 ,(2004) , 10.1111/J.1151-2916.1999.TB02241.X
K.E. Sickafus, A.C. Larson, N. Yu, M. Nastasi, G.W. Hollenberg, F.A. Garner, R.C. Bradt, Cation disorder in high dose, neutron-irradiated spinel Journal of Nuclear Materials. ,vol. 219, pp. 128- 134 ,(1995) , 10.1016/0022-3115(94)00386-6