CAS OpenIR  > 中科院上海应用物理研究所2011-2018年
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
Source PublicationSCIENTIFIC REPORTS
ISSN2045-2322
Volume7Pages:-
Subtype期刊论文
AbstractThorium-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
Indexed BySCI
Language英语
WOS IDWOS:000398597600001
Citation statistics
Document Type期刊论文
Identifierhttp://ir.sinap.ac.cn/handle/331007/27419
Collection中科院上海应用物理研究所2011-2018年
Recommended Citation
GB/T 7714
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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