摘要
通过分子动力学方法模拟纳米晶体（１—３ｎｍ）的结构．利用模拟的结果，进行了Ｘ射线衍射及径向分布函数的模拟计算．结果表明：纳米晶体晶界呈短程有序，界面原子间距分布很宽；随着晶粒尺寸的减小，晶粒的畸变越大。
Abstract This paper presents the molecular dynamics simulations of atomic structures of nanocrystals (1—3nm).The X ray diffraction patterns and the radial distribution functions corresponding to the above nanocrystalline structures were also computed.The results show that the interfacial component exhibits short range order,and the distortion in crystalline component increases with the decrease of grain size.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
1997年第7期1319-1325,共7页
Acta Physica Sinica
