Effect of H and He on the mechanical properties of Ti3SiC2: the first-principles calculation
文献类型：期刊论文
| 作者 | Yao Bao-Dian1; Hu Gui-Qing1; Yu Zhi-Shui1; Zhang Hui-Fen2; Shi Li-Qun2; Shen Hao2; Wang Yue-Xia2 |
| 刊名 | ACTA PHYSICA SINICA
 |
| 出版日期 | 2016-01-20 |
| 卷号 | 65页码:6 |
| 关键词 | density functional theory irradiation damage cleavage fracture Ti3SiC2 |
| ISSN号 | 1000-3290 |
| DOI | 10.7498/aps.65.026202 |
| 英文摘要 | Layered M AX phase ternary compounds (M = early transition metals, A = group A elements, and X = C or N) show promise of wide applications in many applied fields because these compounds have combined ceramic and metallic properties. As an exemple of the M AX phase family, Ti3SiC2 exhibits a high melting temperature, high electrical and thermal conductivities, and an excellent resistance to oxidation and thermal shock. Particularly, it possesses unusual mechanical properties, such as easy machinability, high Young's modulus, thus it is considered as a candidate in advanced nuclear reactors. In this work, we investigate the effect of hydrogen and helium on the cleavage fracture of Ti3SiC2 in order to evaluate the reliability of Ti3SiC2 used in nuclear industry. We have performed first-principles mechanical calculations by using the density functional theory as implemented in the Cambridge Serial Total Energy Package code. Uniaxial tensile simulations along c-axis have been done to calculate the stress-strain curve and the cleavage energy for each interlayer of Ti3SiC2. It is found that Ti3SiC2 has the cleavage characteristics, and the habit cleavage plane starts from Si-T iinterlayer because of relatively weak Si-Ti bond. Hydrogen and helium always accumulate in the Si layer. Helium decreases largely the critical stress of cleavage fracture of Ti3SiC2. In contrast, hydrogen does not efficiently affect the cleavage fracture in Ti3SiC2. The difference between helium and hydrogen behaviors in Ti3SiC2 originates primarily from the difference of electronic hybridization with lattice atoms of Ti3SiC2. For helium, the neighboring Si atoms will be ejected by helium atoms, and the Si-Ti bonds will be broken, thus resulting in the cleavage fracture. However, for hydrogen, it is primarily hybridized with the s states of neighboring Si atoms, which does not severely disturb the p-d hybridization between Si and Ti atoms. Thus, the cleavage fracture from Si-Ti interlayer is hardly aggravated in the presence of hydrogen. Fortunately, Ti3SiC2 has a self-repair ability at high temperatures. It will desorb helium atoms at high helium pressure through Si layers. This behavior will alleviate the cleavage fracture induced by helium. In summary, Ti3SiC2 may be a potential material applied in light water or other fission reactors in the future. |
| WOS关键词 | BONDING PROPERTIES ; IRRADIATION ; FRACTURE ; TI3ALC2 ; CARBIDE ; SI |
| 资助项目 | National Natural Science Foundation of China[11475046] ; National Natural Science Foundation of China[11175047] |
| WOS研究方向 | Physics |
| 语种 | 英语 |
| WOS记录号 | WOS:000370942000036 |
| 出版者 | CHINESE PHYSICAL SOC |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://119.78.100.186/handle/113462/41927]  |
| 专题 | 中国科学院近代物理研究所 |
| 通讯作者 | Wang Yue-Xia |
| 作者单位 | 1.Shanghai Univ Engn Sci, Sch Mat Engn, Shanghai 201620, Peoples R China 2.Fudan Univ, Inst Modern Phys, Shanghai 200433, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yao Bao-Dian,Hu Gui-Qing,Yu Zhi-Shui,et al. Effect of H and He on the mechanical properties of Ti3SiC2: the first-principles calculation[J]. ACTA PHYSICA SINICA,2016,65:6. |
| APA | Yao Bao-Dian.,Hu Gui-Qing.,Yu Zhi-Shui.,Zhang Hui-Fen.,Shi Li-Qun.,...&Wang Yue-Xia.(2016).Effect of H and He on the mechanical properties of Ti3SiC2: the first-principles calculation.ACTA PHYSICA SINICA,65,6. |
| MLA | Yao Bao-Dian,et al."Effect of H and He on the mechanical properties of Ti3SiC2: the first-principles calculation".ACTA PHYSICA SINICA 65(2016):6. |
入库方式： OAI收割
来源：近代物理研究所
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