Theoretical investigations on structural and thermo-mechanical properties of layered ternary carbide Th-Al-C systems
文献类型：期刊论文
| 作者 | Xu, Jiaqi; Qiu, Nianxiang; Huang, Qing; Du, Shiyu |
| 刊名 | JOURNAL OF NUCLEAR MATERIALS
 |
| 出版日期 | 2020 |
| 卷号 | 540 |
| 关键词 | THERMAL-CONDUCTIVITY 1ST-PRINCIPLES INVESTIGATIONS THERMODYNAMIC PROPERTIES CRYSTAL-STRUCTURES ELASTIC-CONSTANTS TEMPERATURE UO2 SI IRRADIATION TI(3)AC(2) |
| DOI | 10.1016/j.jnucmat.2020.152358 |
| 英文摘要 | With the concept of accident tolerant fuel systems being proposed, the new generation of nuclear fuels have attracted wide attention. In this work, a novel type of layered ternary carbides Th-Al-C are found by first-principles calculations via the density functional theory and the structures, electronic structures, thermal and mechanical properties are predicted. The calculation results show that all the Th-Al-C materials inspected are elastically and dynamically stable. From the decomposition reaction analysis, the ThAl3C3 phase is thermodynamically stable and Th2Al3C4 might also be obtained in the laboratory. These compounds have good elastic moduli and thermal properties. Th2AlC is a ductile material whereas others are brittle. The shear modulus and Debye temperature of Th-Al-C series decreases as the thickness of Th -C or Al-C slabs increases. The lattice thermal conductivity of the Th-Al-C system increases in the sequence of Th3Al4C6, Th2AlC, Th2Al3C5, Th2Al4C5, Th3Al3C5, Th4Al3C6, Th2Al3C4 and ThAl3C3. Moreover, both the ThAl3C3 and Th2Al3C4 not only have satisfactory mechanical properties, but also exhibit excellent thermal properties, which are comparable to those of Zr/Hf-Al-C compounds. The current theoretical investigations may promote the exploration of the novel layered ternary actinide carbides and may provide a new clue for finding high performance nuclear fuels. (C) 2020 Published by Elsevier B.V. |
| 学科主题 | Materials Science ; Nuclear Science & Technology |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/20384]  |
| 专题 | 2020专题 2020专题_期刊论文 |
| 作者单位 | Du, SY (corresponding author), Chinese Acad Sci, Ningbo Inst Mat Technol & Engn, Engn Lab Nucl Energy Mat, Ningbo 315201, Zhejiang, Peoples R China. |
| 推荐引用方式 GB/T 7714 | Xu, Jiaqi,Qiu, Nianxiang,Huang, Qing,et al. Theoretical investigations on structural and thermo-mechanical properties of layered ternary carbide Th-Al-C systems[J]. JOURNAL OF NUCLEAR MATERIALS,2020,540. |
| APA | Xu, Jiaqi,Qiu, Nianxiang,Huang, Qing,&Du, Shiyu.(2020).Theoretical investigations on structural and thermo-mechanical properties of layered ternary carbide Th-Al-C systems.JOURNAL OF NUCLEAR MATERIALS,540. |
| MLA | Xu, Jiaqi,et al."Theoretical investigations on structural and thermo-mechanical properties of layered ternary carbide Th-Al-C systems".JOURNAL OF NUCLEAR MATERIALS 540(2020). |
入库方式： OAI收割
来源：宁波材料技术与工程研究所
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