First-principles calculation of the mechanical properties of diamond nanothreads
作者： Julian F.R.V. Silveira , Andre R. Muniz
DOI: 10.1016/J.CARBON.2016.11.060
关键词: Stiffness 、 Carbon nanostructures 、 Poisson's ratio 、 Materials science 、 Computational chemistry 、 Molecular dynamics 、 Chemical physics 、 Diamond 、 Material properties of diamond 、 Density functional theory
摘要: The synthesis of novel one-dimensional carbon nanostructures named diamond nanothreads (DNT) has been recently reported, and subsequent studies employing …
sci-hub.se 参考文章(34)
En-shi Xu, Paul E. Lammert, Vincent H. Crespi, Systematic Enumeration of sp3 Nanothreads Nano Letters. ,vol. 15, pp. 5124- 5130 ,(2015) , 10.1021/ACS.NANOLETT.5B01343
Bao WenXing, Zhu ChangChun, Cui WanZhao, Simulation of Young's modulus of single-walled carbon nanotubes by molecular dynamics Physica B-condensed Matter. ,vol. 352, pp. 156- 163 ,(2004) , 10.1016/J.PHYSB.2004.07.005
C. A. Marianetti, H. G. Yevick, Failure Mechanisms of Graphene under Tension Physical Review Letters. ,vol. 105, pp. 245502- ,(2010) , 10.1103/PHYSREVLETT.105.245502
Chia-Chi Chang, I-Kai Hsu, Mehmet Aykol, Wei-Hsuan Hung, Chun-Chung Chen, Stephen B. Cronin, A new lower limit for the ultimate breaking strain of carbon nanotubes. ACS Nano. ,vol. 4, pp. 5095- 5100 ,(2010) , 10.1021/NN100946Q
Kimberly Chenoweth, Adri C. T. van Duin, William A. Goddard, ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation Journal of Physical Chemistry A. ,vol. 112, pp. 1040- 1053 ,(2008) , 10.1021/JP709896W
Fang Liu, Pingbing Ming, Ju Li, Ab initio calculation of ideal strength and phonon instability of graphene under tension Physical Review B. ,vol. 76, pp. 064120- ,(2007) , 10.1103/PHYSREVB.76.064120
Qing Peng, Wei Ji, Suvranu De, Mechanical properties of graphyne monolayers: a first-principles study Physical Chemistry Chemical Physics. ,vol. 14, pp. 13385- 13391 ,(2012) , 10.1039/C2CP42387A
Sandeep Kumar Singh, S. Goverapet Srinivasan, M. Neek-Amal, S. Costamagna, Adri C. T. van Duin, F. M. Peeters, Thermal properties of fluorinated graphene Physical Review B. ,vol. 87, pp. 104114- ,(2013) , 10.1103/PHYSREVB.87.104114
Steve Plimpton, Fast parallel algorithms for short-range molecular dynamics Journal of Computational Physics. ,vol. 117, pp. 1- 19 ,(1995) , 10.1006/JCPH.1995.1039
Steven J. Stuart, Alan B. Tutein, Judith A. Harrison, A reactive potential for hydrocarbons with intermolecular interactions Journal of Chemical Physics. ,vol. 112, pp. 6472- 6486 ,(2000) , 10.1063/1.481208