Pressure-induced structural transformations and polymerization in ThC2
Guo, Yongliang1,2; Yu, Cun1; Lin, Jun1; Wang, Changying1; Ren, Cuilan1,3; Sun, Baoxing1; Huai, Ping1; Xie, Ruobing1; Ke, Xuezhi2; Zhu, Zhiyuan1,3; Xu, Hongjie1
2017
Source PublicationSCIENTIFIC REPORTS
ISSN2045-2322
Volume7Pages:-
Status已发表
DOI10.1038/srep45872
Abstract

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.

Indexed BySCI
Language英语
WOS Research AreaScience & Technology - Other Topics
WOS SubjectMultidisciplinary Sciences
WOS IDWOS:000398597600001
PublisherNATURE PUBLISHING GROUP
Citation statistics
Cited Times:7[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttps://kms.shanghaitech.edu.cn/handle/2MSLDSTB/8146
Collection个人在本单位外知识产出
Affiliation1.Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China
2.East China Normal Univ, Inst Theoret Phys, Dept Phys, Shanghai 200241, Peoples R China
3.Chinese Acad Sci, Key Lab Interfacial Phys & Technol, Shanghai 201800, Peoples R China
Recommended Citation
GB/T 7714
Guo, Yongliang,Yu, Cun,Lin, Jun,et al. Pressure-induced structural transformations and polymerization in ThC2[J]. SCIENTIFIC REPORTS,2017,7:-.
APA Guo, Yongliang.,Yu, Cun.,Lin, Jun.,Wang, Changying.,Ren, Cuilan.,...&Xu, Hongjie.(2017).Pressure-induced structural transformations and polymerization in ThC2.SCIENTIFIC REPORTS,7,-.
MLA Guo, Yongliang,et al."Pressure-induced structural transformations and polymerization in ThC2".SCIENTIFIC REPORTS 7(2017):-.
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