摘要
采用自行开发计算机软件,建立了铝晶粒大角度重位点阵晶界模型及碳纳米管与铝金属的界面结构,利用递归法计算了纳米碳管增强铝基复合材料的电子结构参数(铝晶界、铝与纳米管界面及纳米管的结构能,体系费米能级等).计算结果表明:Σ为5的晶界结构能最低,比较稳定;纳米碳管在铝晶粒的晶界处与铝形成的界面结构能较低,复合材料中纳米碳管主要分布在铝晶粒的晶界处;铝提高纳米碳管的结构能,降低纳米碳管的稳定性,增强碳管的物理化学活性,且管口处的碳原子稳定性较差,易与周围环境中的原子结合生成稳定结构.
The models of the high angle grain boundaries with different ∑, （5,9,11 ） of pure aluminum and the interface between carbon nanotube and pure aluminum were constructed by the self-developed computer software. The electronic structures （structure energies of aluminum grain boundaries, the interfaces between carbon nanotube and pure aluminum, carbon nanotubes and fermi levels of different systems, etc. ） of the carbon nanotube reinforced aluminum matrix composites were calculated with Recursion method. The calculated results show that the structure energy of the aluminum high angle grain boundary with ∑ = 5 is the lowest, it is the most stable structure. Carbon nanotubes are mainly distributed along aluminum grain boundaries in the composite, as the structure energy of the interface between carbon nanotube and pure aluminum near the aluminum grain boundary is lower than that in other regions. The aluminum can increase the structure energy of the carbon nanotube in aluminum matrix, reduce its stability and improve the physico-chemical activity of it. The carbon atom near the nozzle of nanotube is more unstable and easy to combine with surrounding atoms to form the stable structure.
出处
《物理学报》
SCIE
EI
CAS
CSCD
北大核心
2007年第3期1581-1584,共4页
Acta Physica Sinica
基金
国家自然科学基金(批准号:50671069
50571071)
辽宁省教育厅科学研究计划(批准号:05L297)
沈阳师范大学博士启动基金资助的课题.~~
关键词
电子结构
晶界
铝复合材料
纳米管
electronic structure, grain boundary, aluminum matrix composite, nanotube
