First principles study of the c/si ratio effect on the ideal shear strength of β–sic
文献类型：期刊论文
| 作者 | Su,Wen1,2; Li,Yingying1,3; Nie,Chu2; Xiao,Wei1,3; Yan,Liqin4 |
| 刊名 | Materials research express
 |
| 出版日期 | 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 |
| WOS记录号 | IOP:2053-1591-3-7-075503 |
| 出版者 | IOP Publishing |
| URI标识 | http://www.irgrid.ac.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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