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ReaxFF molecular dynamics study on oxidationbehavior of 3C-SiC: Polar face effects |
| Sun Yu (孙瑜)a, Liu Yi-Jun (刘轶军)a b, Xu Fei (徐绯)a |
a Institute for Computational Mechanics and Its Applications, Northwestern Polytechnical University, Xi'an 710072, China;
b Mechanical Engineering, University of Cincinnati, Cincinnati, Ohio 45221-0072, USA |
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Abstract The oxidation of nanoscale 3C-SiC involving four polar faces (C(100), Si(100), C(111), and Si(111)) is studied by means of a reactive force field molecular dynamics (ReaxFF MD) simulation. It is shown that the consistency of 3C-SiC structure is broken over 2000 K and the low-density carbon chains are formed within SiC slab. By analyzing the oxygen concentration and fitting to rate theory, activation barriers for C(100), Si(100), C(111), and Si(111) are found to be 30.1, 35.6, 29.9, and 33.4 kJ·mol-1. These results reflect lower oxidative stability of C-terminated face, especially along [111] direction. Compared with hexagonal polytypes of SiC, cubic phase may be more energy-favorable to be oxidized under high temperature, indicating polytype effect on SiC oxidation behavior.
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Received: 09 March 2015
Revised: 07 April 2015
Accepted manuscript online:
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PACS:
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62.25.-g
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(Mechanical properties of nanoscale systems)
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81.16.Pr
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(Micro- and nano-oxidation)
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61.46.-w
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(Structure of nanoscale materials)
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| Fund: Project supported by the 111 Project (Grant No. B07050) and the National Natural Science Foundation of China (Grant No. 11402206). |
Corresponding Authors:
Sun Yu
E-mail: npuyusun@gmail.com
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Cite this article:
Sun Yu (孙瑜), Liu Yi-Jun (刘轶军), Xu Fei (徐绯) ReaxFF molecular dynamics study on oxidationbehavior of 3C-SiC: Polar face effects 2015 Chin. Phys. B 24 096203
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