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	First principles study of the c/si ratio effect on the ideal shear strength of β–sic
	Su,Wen1,2; Li,Yingying1,3; Nie,Chu2; Xiao,Wei1,3; Yan,Liqin4
刊名	Materials research express
	2016-07-25
卷号	3期号:7
关键词	First principles calculation Monte carlo simulation Non-stoichiometric Ideal shear strength Sic
ISSN号	2053-1591
DOI	10.1088/2053-1591/3/7/075503
英文摘要	Abstract the effect of the c/si atomic ratio on the ideal shear strength of β-sic is investigated with first principles calculations. β ? 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.
语种	英语
出版者	IOP Publishing
WOS记录号	IOP:2053-1591-3-7-075503
内容类型	期刊论文
URI标识	http://www.corc.org.cn/handle/1471x/2373521
专题	物理研究所
作者单位	1.State Nuclear Power Research Institute, Beijing, 102209, People's Republic of China 2.School of Power and Mechanical Engineering, Wuhan University, Wuhan 430072, People's Republic of China 3.National Energy R&D Center of Nuclear Grade Zirconium Materials, Beijing, People's Republic of China 4.Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing, People's Republic of China
推荐引用方式 GB/T 7714	Su,Wen,Li,Yingying,Nie,Chu,et al. First principles study of the c/si ratio effect on the ideal shear strength of β–sic[J]. Materials research express,2016,3(7).
APA	Su,Wen,Li,Yingying,Nie,Chu,Xiao,Wei,&Yan,Liqin.(2016).First principles study of the c/si ratio effect on the ideal shear strength of β–sic.Materials research express,3(7).
MLA	Su,Wen,et al."First principles study of the c/si ratio effect on the ideal shear strength of β–sic".Materials research express 3.7(2016).

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