Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers

被引：289
作者：
Campbell, T [1 ]
Kalia, RK
Nakano, A
Vashishta, P
Ogata, S
Rodgers, S
机构：
[1] Louisiana State Univ, Dept Phys & Astron, Concurrent Comp Lab Mat Simulat, Baton Rouge, LA 70803 USA
[2] Louisiana State Univ, Dept Comp Sci, Baton Rouge, LA 70803 USA
[3] Yamaguchi Univ, Dept Appl Sci, Ube, Yamaguchi 7558611, Japan
[4] AFRL, PRS, Prop Sci Div, Edwards AFB, CA 93524 USA
来源：
PHYSICAL REVIEW LETTERS | 1999年 / 82卷 / 24期
关键词：
D O I：
10.1103/PhysRevLett.82.4866
中图分类号：
O4 [物理学];
学科分类号：
0702 ;
摘要：
Oxidation of aluminum nanoclusters is investigated with a parallel molecular-dynamics approach based on dynamic charge transfer among atoms. Structural and dynamic correlations reveal that significant charge transfer gives rise to large negative pressure in the oxide which dominates the positive pressure due to steric forces. As a result, aluminum moves outward and oxygen moves towards the interior of the cluster with the aluminum diffusivity 60% higher than that of oxygen. A stable 40 A thick amorphous oxide is formed; this is in excellent agreement with experiments. [S0031-9007(99)09416-8].
引用
收藏
页码：4866 / 4869
页数：4
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