Simulation of the Elastic and Ultimate Tensile Properties of Diamond, Graphene, Carbon Nanotubes, and Amorphous Carbon Using a Revised ReaxFF Parametrization

The Journal of Physical Chemistry. a
Benjamin D JensenGregory M Odegard

Abstract

In light of the enduring interest in using nanostructured carbon materials as reinforcing elements in composite materials, there is a significant need for a reliable computational tool capable to predict the mechanical properties, both elastic properties and properties at the point of fracture, in large-scale atomistic simulations. A revised version of the ReaxFF reactive force field parametrization for carbon, ReaxFFC-2013, was recently published and is notable because of the inclusion of density functional theory (DFT)-derived mechanical data for diamond and graphite in the fitting set. The purpose of the present work is to assess the accuracy of this new force field for predicting the mechanical properties for several allotropes of carbon, both in the elastic regime and during fracture. The initial discussion focuses on the performance of ReaxFFC-2013 for diamond and graphene, the two carbon forms for which mechanical properties were included in the parametrization data set. After it is established that simulations conducted with the new force field yield results that agree well with DFT and experimental data for most properties of interest, its transferability to amorphous carbon and carbon nanotubes is explored. ReaxFFC-20...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
May 1, 1995·Physical Review. B, Condensed Matter·K W GilkesJ Robertson
Oct 1, 1991·Physical Review. B, Condensed Matter·H HollowayW F Banholzer
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Sep 16, 2000·Physical Review Letters·R H TellingJ E Field
Oct 4, 2003·Physical Review Letters·Alejandro StrachanWilliam A Goddard
Oct 4, 2003·Physical Review Letters·Wanlin GuoWenyu Zhong
May 12, 2005·Journal of the American Chemical Society·Kimberly ChenowethEdward M Kober
Sep 7, 2006·Journal of Computational Chemistry·Stefan Grimme
Jan 17, 2008·The Journal of Physical Chemistry. a·Kimberly ChenowethWilliam A Goddard
Jul 15, 2009·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Ricardo FaccioAlvaro W Mombrú
Jan 5, 2012·Nano Letters·Xiao LiuFabrizio Scarpa
Sep 11, 2012·Journal of Chemical Theory and Computation·Benjamin D JensenGregory M Odegard

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Citations

Feb 16, 2016·The Journal of Chemical Physics·Jose A Garate, Tomas Perez-Acle
Nov 18, 2015·Journal of Chemical Theory and Computation·Niranjan V IlaweBryan M Wong
Jan 26, 2017·The Journal of Physical Chemistry. a·Sungkwang MunMark F Horstemeyer
Jun 14, 2018·Physical Chemistry Chemical Physics : PCCP·Sandeep K Jain, Gerard T Barkema
Jan 16, 2019·Advanced Materials·Jingjie YeoMarkus J Buehler
Mar 6, 2019·Physical Chemistry Chemical Physics : PCCP·Akarsh VermaAvinash Parashar
Dec 23, 2017·Journal of Physics. Condensed Matter : an Institute of Physics Journal·M Z HossainB Silverman
Aug 15, 2020·Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry·Marcelo L Pereira JúniorJosé M de Sousa
Nov 28, 2017·Physical Chemistry Chemical Physics : PCCP·Kuan LuXiao-Dong Wen
Aug 26, 2018·Nature Microbiology·Ed K HallMatthew D Wallenstein
Dec 22, 2020·ACS Applied Materials & Interfaces·Zhe ChenSeong H Kim

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