Pressure-induced structural transformations and polymerization in ThC2
Guo, YL; Yu, C; Lin, J; Wang, CY; Ren, CL; Sun, BX; Huai, P; Xie, RB; Ke, XZ; Zhu, ZY; Xu, HJ
2017
发表期刊SCIENTIFIC REPORTS
ISSN2045-2322
卷号7页码:-
文章类型期刊论文
摘要Thorium-carbon systems have been thought as promising nuclear fuel for Generation IV reactors which require high-burnup and safe nuclear fuel. Existing knowledge on thorium carbides under extreme condition remains insufficient and some is controversial due to limited studies. Here we systematically predict all stable structures of thorium dicarbide (ThC2) under the pressure ranging from ambient to 300 GPa by merging ab initio total energy calculations and unbiased structure searching method, which are in sequence of C2/c, C2/m, Cmmm, Immm and P6/mmm phases. Among these phases, the C2/m is successfully observed for the first time via in situ synchrotron XRD measurements, which exhibits an excellent structural correspondence to our theoretical predictions. The transition sequence and the critical pressures are predicted. The calculated results also reveal the polymerization behaviors of the carbon atoms and the corresponding characteristic C-C bonding under various pressures. Our work provides key information on the fundamental material behavior and insights into the underlying mechanisms that lay the foundation for further exploration and application of ThC2.
DOI10.1038/srep45872
收录类别SCI
语种英语
WOS记录号WOS:000398597600001
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/27419
专题中科院上海应用物理研究所2011-2018年
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Guo, YL,Yu, C,Lin, J,et al. Pressure-induced structural transformations and polymerization in ThC2[J]. SCIENTIFIC REPORTS,2017,7:-.
APA Guo, YL.,Yu, C.,Lin, J.,Wang, CY.,Ren, CL.,...&Xu, HJ.(2017).Pressure-induced structural transformations and polymerization in ThC2.SCIENTIFIC REPORTS,7,-.
MLA Guo, YL,et al."Pressure-induced structural transformations and polymerization in ThC2".SCIENTIFIC REPORTS 7(2017):-.
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