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CAS OpenIR  > 中科院上海应用物理研究所2011-2017年  > 期刊论文
题名:
Pressure-induced structural transformations and polymerization in ThC2
作者: Guo, YL; Yu, C; Lin, J; Wang, CY; Ren, CL; Sun, BX; Huai, P; Xie, RB; Ke, XZ; Zhu, ZY; Xu, HJ
刊名: SCIENTIFIC REPORTS
出版日期: 2017
卷号: 7, 页码:-
DOI: 10.1038/srep45872
文章类型: 期刊论文
英文摘要: 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.
收录类别: SCI
语种: 英语
WOS记录号: WOS:000398597600001
ISSN号: 2045-2322
Citation statistics:
内容类型: 期刊论文
URI标识: http://ir.sinap.ac.cn/handle/331007/27419
Appears in Collections:中科院上海应用物理研究所2011-2017年_期刊论文

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Recommended Citation:
Guo, YL,Yu, C,Lin, J,et al. Pressure-induced structural transformations and polymerization in ThC2[J]. SCIENTIFIC REPORTS,2017-01-01,7:-.
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