Effect of interlayer potential on mechanical deformation of multiwalled carbon n

2019-12-23 17:45:47

carbon potential Local graphite interlayer

责任者: Dong Qian;Wing Kam Liu;Subramoney, S.;Ruoff, R.S. 单位: Dept. of Mech., Ind. & Nucl. Eng., Cincinnati Univ., OH, USA 来源出处: Journal of Nanoscience and Nanotechnology(J. Nanosci. Nanotechnol. (USA)),2003/02/,3(1-2):185-91 摘要: A study on the modeling and simulation of interlayer interaction in the multiwalled carbon nanotube (MWCNT) system is presented. We use an interlayer Morse potential previously developed from a local density approximation (LDA) treatment of a bilayer of graphite. We have fit this Morse potential to experimental high-pressure compressibility data for graphite and to a more extensive LDA equation of state (EOS) for graphite, and excellent agreement is observed. We employ this potential to treat the interlayer mechanics of MWCNTs, where the MWCNT is so highly deformed that interlayer separation well below ~0.34 nm, such as down to ~0.26 nm, is occurring. This, to our knowledge, is the first treatment that attempts to account for deformations that have the layers approaching each other at very high local (interlayer) stress levels. Since evaluating the interlayer potential for a large MWCNT system is computationally intensive, a continuum simulation approach is proposed that saves on computational time and thus on cost. Comparisons with experimental results of buckled and highly kinked MWCNTs are presented 关键词: carbon nanotubes;density functional theory;Morse potential;plastic deformation;tensile strength;interlayer potential;mechanical deformation;multiwalled carbon nanotubes;interlayer Morse potential;local density approximation;graphite;bilayer;equation of state;very high local stress levels;interlayer stress levels;0.34 nm;0.26 nm