期刊
MATERIALS RESEARCH EXPRESS
卷 3, 期 7, 页码 -出版社
IOP Publishing Ltd
DOI: 10.1088/2053-1591/3/7/075503
关键词
first principles calculation; Monte Carlo simulation; non-stoichiometric; ideal shear strength; SiC
资金
- Essential Research Fund of State Nuclear Power Technology Company, China (SNPTC)
- SNPTC [2013SN010-001]
- National Science and Technology Major Project of China [2013ZX06004007-006, 2015ZX06004001-002]
- National Natural Science Foundation of China [51371193]
The effect of the C/Si atomic ratio on the ideal shear strength of beta-SiC is investigated with first principles calculations. beta-SiC samples with different C/Si ratios are generated by Monte Carlo (MC) simulations with empirical inter-atomic SiC potential. Each SiC sample is sheared along the < 100 > direction and the stress-strain curve is calculated from first principles. The results show that the ideal shear strength of SiC decreases with the increase of C/Si ratio. For a non-stoichiometric SiC sample, a C-C bond inside a large carbon cluster breaks first under shear strain condition due to the internal strain around the carbon clusters. Because the band gap is narrowed under shear strain conditions, a local maximum stress appears in the elastic region of the stress-strain curve for each SiC sample at certain strain condition. The yield strength may increase with the increase of C/Si ratio.
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