Please use this identifier to cite or link to this item: http://hdl.handle.net/10397/43972
Title: Evolution of domains and grain boundaries in graphene : a kinetic Monte Carlo simulation
Authors: Zhuang, J
Zhao, R
Dong, J
Yan, T
Ding, F 
Issue Date: 2016
Publisher: Royal Society of Chemistry
Source: Physical chemistry chemical physics, 2016, v. 18, no. 4, p. 2932-2939 How to cite?
Journal: Physical chemistry chemical physics 
Abstract: To understand the mystery of preferential mismatching angle of grain boundaries (GB) in multi-crystalline graphene observed experimentally, a systematic kinetic Monte Carlo simulation is designed to explore how a two-dimensional amorphous carbon system evolves into graphene domains and GBs. The details of the evolution, including the graphene domain nucleation, growth, rotation, coalescence, the corresponding GB motion, rotation and elimination, are observed. One hundred individual simulations with different initial configurations are performed and our simulation confirms that it is the Stone-Wales (SW) transformation that dominates the GB fast annealing process, and the results show that graphene domains with small angle GBs (<10°) tend to be annihilated but those with medium angles (>15°) tend to become large angle (≈30°), which is a consequence of the fact that the formation energies of GBs have two minima at 0° and 30°. The behavior of the formation energies is also responsible for the distribution of GBs' mismatch angles obtained by our simulations, which is very similar to those broadly observed experimentally.
URI: http://hdl.handle.net/10397/43972
ISSN: 1463-9076
EISSN: 1463-9084
DOI: 10.1039/c5cp07142a
Appears in Collections:Journal/Magazine Article

Access
View full-text via PolyU eLinks SFX Query
Show full item record

Page view(s)

26
Last Week
0
Last month
Checked on Aug 13, 2017

Google ScholarTM

Check

Altmetric



Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.