Transactions of Nonferrous Metals Society of China The Chinese Journal of Nonferrous Metals

您目前所在的位置:首页 - 期刊简介 - 详细页面

中国有色金属学报

ZHONGGUO YOUSEJINSHU XUEBAO

第14卷    第7期    总第64期    2004年7月

[PDF全文下载]        

    

文章编号:1004-0609(2004)07-1178-05
纳米多晶Ni微观结构与力学性能的
分子动力学模拟
肖时芳1, 邓辉球2, 陈曙光2, 胡望宇2

( 1. 湖南大学材料科学与工程学院, 长沙 410082; 
2. 湖南大学 应用物理系, 长沙 410082
)

摘 要: 运用分子动力学技术, 结合分析型嵌入原子方法(AEAM)模拟计算了平均晶粒尺寸为2.09~5.23nm的纳米多晶Ni的微观结构和力学性能。 从原子能量分布、 径向分布函数(RDF)、 局域晶序结构的角度分析了纳米多晶Ni的晶界和晶粒结构, 发现晶界部分所占的比例随晶粒尺寸的减小明显提高,结构与普通微晶的相似, 纳米晶体的结合能较普通晶体的低。 单向拉伸模拟结果表明: 纳米多晶Ni的强度与晶粒尺寸之间出现反常Hall-Petch关系; 弹性模量的降低与纳米尺度结构特征相关。

 

关键字: 纳米晶; 嵌入原子方法; 分子动力学; 力学性能

Molecular dynamics simulation of microstructures and 
mechanical properties of nanocrystalline Ni
XIAO Shi-fang1, DENG Hui-qiu2, CHEN Shu-guang2, HU Wang-yu2

1. School of Materials Science and Engineering,
Hunan University, Changsha 410082, China;
2. Department of Applied Physics, Hunan University, Changsha 410082, China

Abstract: The nanostructures and mechanical properties of nanocrystalline Ni with average grain size ranging from 2.09nm to 5.23nm were simulated with analytic embedded-atom method(AEAM) and Molecular Dynamics(MD). The grain boundary(GB) and nanocrystalline grain structure were analyzed with radial distribution function(RDF), energy analysis and common neighbor analysis(CAN) methods. The results indicate that the fraction of GB increases with the grain size decreasing and the GB structure is similar to that of the conventional coarse crystalline. The binding energy of nanocrystalline is lower than that of conventional microcrystal. Stress—strain curves show the reverse Hall-Petch relation in the present simulations. The decrease of elastic modulus is dependent on the nanostructure.

 

Key words: nanocrystalline; embedded-atom method(EAM); molecular dynamics; mechanical property

ISSN 1004-0609
CN 43-1238/TG
CODEN: ZYJXFK

ISSN 1003-6326
CN 43-1239/TG
CODEN: TNMCEW

主管:中国科学技术协会 主办:中国有色金属学会 承办:中南大学
湘ICP备09001153号 版权所有:《中国有色金属学报》编辑部
------------------------------------------------------------------------------------------
地 址:湖南省长沙市岳麓山中南大学内 邮编:410083
电 话:0731-88876765,88877197,88830410   传真:0731-88877197   电子邮箱:f_ysxb@163.com