纳米线的螺旋多壳层结构.docVIP

Material Sciences材料科学, 2012, 2, 58-61 /10.12677/ms.2012.21010 Published Online January 2012 (/journal/ms) Helical Multi-Shell Structure of Nanowires Guoling Wei , Chuanxiao Peng , Li Wang 1 2 2 1 Engineering Training Center, Shandong University, Jinan 2 School of Materials Science and Engineering, Shandong University, Jinan Email: wanglihxf@ Received: Nov. 16th, 2011; revised: Dec. 12th, 2011; accepted: Dec. 14th, 2011 Abstract: Ni nanowires with helical multi-shell structure has been constructed by cylindrical folding method and been relaxed by MD simulation to explore their energy and structural stability. Some of the wires keeps unchanged after full time relaxation, such as (11, 11) (5, 5) and (12, 12) (6, 6) nanowires; some of them transform into another kinds of structure, for example, the (9, 9) (3, 3) wires turn into those like HCP structure, (10, 5) (4, 2) wires transform into those with typical FCC 110 structure. Although no obvious changes occur on the pair correlation function of wires for (9, 6) (3, 2), (12, 8) (6, 4), (12, 10) (6, 5) and (14, 10) (7, 5) wires, the atomic configuration on the cross section are so differ- ent from the initial configurations, indicating the unstable structures they own. For wires with (11, 6) (4, 2), (13, 7) (6, 3) and (14, 8) (7, 4) structure, they shows metastable state between helical and FCC structure. Keywords: Helical Multi-Shell Nanowires; Structural Stability; Molecular Dynamics Simulation 纳米线的螺旋多壳层结构 魏国玲，彭传校，王丽 2 1 2 1 山东大学工程训练中心，济南 2 山东大学材料学院，济南 Email: wanglihxf@ 收稿日期：2011年 11月 16日；修回日期：2011年 12月 12日；录用日期：2011年 12月 14日 摘 要：本文采用卷曲法构造了多壳层纳米线并对其进行分子动力学模拟以探讨其结构的稳定性。根据该方法 制作的纳米线，部分结构经过驰豫后仍稳定存在，如(11, 11) (5, 5)和(12, 12) (6, 6)纳米线，结构几乎保持不变； 部分纳米线结构发生较大转变：(9, 9) (3, 3)转变成类似 HCP结构，(10, 5) (4, 2)转变成了典型的 FCC 110结构。 (9, 6) (3, 2)，(12, 8) (6, 4)，(12, 10) (6, 5)和(14, 10) (7, 5)结构的纳米线，驰豫后尽管其偶分布函数变化不显著，