Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles
文献类型：期刊论文
| 作者 | Huai, Ping; Wang, Changying; Han, Han; Zhao, Yuanyuan; Zhang, Wei; Zeng, Guangli; Huang, Qing; Guo, Yongliang; Ren, Cuilan |
| 刊名 | JOURNAL OF THE AMERICAN CERAMIC SOCIETY
 |
| 出版日期 | 2018 |
| 卷号 | 101期号:2页码:756-772 |
| 关键词 | Crystal-structure Max-phase Layered Carbides 1st-principles Zr3al3c5 Ti3sic2 Zr2al3c4 Temperature Hf Predictions |
| 英文摘要 | By means of first principles calculations, Zr-Al-C nanolaminates have been studied in the aspects of chemical bonding, elastic properties, mechanical properties, electronic structures, and vacancy stabilities. Although the investigated Zr-Al-C nanolaminates show crystallographic similarities, their predicated properties are very different. For (ZrC)(n)Al3C2 (n=2, 3, 4), the Zr-C bond adjacent to the Al-C slab with the C atom intercalated in the Zr layers is the strongest, but the one with the C atom intercalated between the Zr layer and Al layer is the weakest. In contrast, the situation for (ZrC)(n)Al4C3 (n=2, 3) is just the opposite. For Zr-Al-C nanolaminates, the calculated bulk, shear and Young's modulus increase in the sequence of Zr2AlC |
| 学科主题 | Chemistry ; Polymer Science |
| 语种 | 英语 |
| 公开日期 | 2018-12-04 |
| 源URL | [http://ir.nimte.ac.cn/handle/174433/16849]  |
| 专题 | 2018专题 |
| 推荐引用方式 GB/T 7714 | Huai, Ping,Wang, Changying,Han, Han,et al. Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles[J]. JOURNAL OF THE AMERICAN CERAMIC SOCIETY,2018,101(2):756-772. |
| APA | Huai, Ping.,Wang, Changying.,Han, Han.,Zhao, Yuanyuan.,Zhang, Wei.,...&Ren, Cuilan.(2018).Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles.JOURNAL OF THE AMERICAN CERAMIC SOCIETY,101(2),756-772. |
| MLA | Huai, Ping,et al."Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles".JOURNAL OF THE AMERICAN CERAMIC SOCIETY 101.2(2018):756-772. |
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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