Behavior of lattice defects in curved low-dimensional materials based on the analysis of the structure of carbon nanotubes

2016 Fiscal Year Final Research Report

• Project/Area Number: 26870348
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Computational science; Materials/Mechanics of materials
• Research Institution: University of Fukui (2015-2016); Osaka University (2014)
• Principal Investigator: LEI XIAOWEN 福井大学, 学術研究院工学系部門, 講師 (50726148)
• Research Collaborator: NAKATANI Akihiro 大阪大学, 大学院工学研究科, 教授 (50252606)
• Project Period (FY): 2014-04-01 – 2017-03-31
• Keywords: carbon nanotube / low-dimensional / lattice defect

Outline of Final Research Achievements

The analysis of the structure of carbon nanotubes (CNTs) at atomic level has been carried out to study the behavior of lattice defects in curved low-dimensional materials. The energy landscape over configurational change of defects in CNT is built using the Peierls-Nabarro dislocation model. Based on the theoretical model, the configurational energy is estimated by relative displacement. The equilibrium configurations are obtained using the conjugate-gradient method, and the saddle point on the minimum-energy path, is estimated using the nudged elastic-band method. The total energy does not only depend on the mean value of the relative displacement, but also on the complexity of the configurations of the defects. The results provide fundamental information related to the stability of the thermal activation of defects in CNT. The theoretical results will give us useful information for designing the configuration of the defect structure.

Free Research Field

ナノ力学