Molecular dynamics simulation of point defect accumulation in MgAl2O4

被引：22

作者：

Yamamoto, T. ^{[1
]}

Chartier, A. ^{[2
]}

Yasuda, K. ^{[1
]}

Meis, C. ^{[3
]}

Shiiyama, K. ^{[1
]}

Matsumura, S. ^{[1
]}

机构：

[1] Kyushu Univ, Dept Appl Quantum Phys & Nucl Engn, Nishi Ku, Fukuoka 8190395, Japan

[2] CEA Saclay, DEN DANS DPC SCP LM2T, F-91191 Gif Sur Yvette, France

[3] CEA Saclay, INSTN, F-91191 Gif Sur Yvette, France

来源：

NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS | 2008年 / 266卷 / 12-13期

基金：

日本学术振兴会;

关键词：

spinel; radiation effects; point defects; molecular dynamics; phase transformation;

D O I：

10.1016/j.nimb.2008.03.231

中图分类号：

TH7 [仪器、仪表];

学科分类号：

0804 ; 080401 ; 081102 ;

摘要：

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 x 10(8) 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 x 109 dpc/s. (c) 2008 Elsevier B.V. All rights reserved.

引用

页码：2676 / 2682

页数：7

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