采用Tersoff势的分子动力学方法,模拟了(5,5)型单壁碳、碳化硅及硅纳米管的熔化与轴向压缩过程,得到了不同温度下各纳米管的形态、原子径向分布、能量变化以及压缩力-应变曲线.进而,根据模拟结果,分析了它们熔化与压缩特性的差异.研究表明,碳、碳化硅及硅纳米管的熔点分别为6300、5600和2250K左右,它们熔化后分别呈现为网状、疏松的不规则球状以及紧密排布的球状形态;碳、碳化硅或硅纳米管的熔点、比热,熔化热以及承压能力均有碳管＞碳化硅管＞硅管的排序.
参考文献
| [1] | Dai HJ.;Rinzler AG.;Colbert DT.;Smalley RE.;Hafner JH. .NANOTUBES AS NANOPROBES IN SCANNING PROBE MICROSCOPY[J].Nature,1996(6605):147-150. |
| [2] | Jian Sha;Junjie Niu;Xiangyang Ma;Jin Xu;Xiaobing Zhang;Qin Yang;Deren Yang .Silicon Nanotubes[J].Advanced Materials,2002(17):1219-1221. |
| [3] | E. Durgun;S. Tongay;S. Ciraci .Silicon and Ⅲ-Ⅴ compound nanotubes: Structural and electronic properties[J].Physical review, B. Condensed matter and materials physics,2005(7):075420.1-075420.10. |
| [4] | 沈海军,姚卫星,史友进.纳米碳管在HyperChem中的自动生成及其力学性能探究[J].计算机与应用化学,2004(03):485-488. |
| [5] | Hypercube Inc.User(s manual of HyperChem(r) Realse 7[M].Hyper-cube Inc,2002 |
| [6] | R Fletcher;C Reeves .Function minimization by conjugate gradients[J].Computer Journal,1964,7:149. |
| [7] | Tersoff J .New empirical model for the structural properties of silicon[J].Physical Review Letters,1986,56(06):632-635. |
| [8] | Tersoff J .Empirical Interatomic potential for carbon,with applications to amorphous carbon[J].Physical Review Letters,1988,61:2879. |
| [9] | W Sekkai;A Zaoui .Predictive study of thermodynamic properties of GeC[J].New Journal of Physics,2002,4:91-99. |
| [10] | Leach A R.Molecular modeling[M].Addison Wesley Longman Limited,1996:316-317. |
| [11] | J Tersoff .Modeling solld-state chemistry:Interatomic potentials for multicomponent systems[J].Physical Review B,1989,39(08):5566. |
| [12] | Seong Gon Kim;David Tománek .Melting the fullerenes:A molecular dynamics studyPhys[J].Physical Review Letters,1994,72:2418-2421. |
| [13] | 王立峰,郭万林,胡海岩.范德华力对多壁纳米碳管力学性质的影响[J].固体力学学报,2004(03):269-274. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%