Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles
Wang, CY; Han, H; Zhao, YY; Zhang, W; Guo, YL; Ren, CL; Zeng, GL; Huang, Q; Huai, P
2018
发表期刊JOURNAL OF THE AMERICAN CERAMIC SOCIETY
ISSN0002-7820
卷号101期号:2页码:756-772
文章类型期刊论文
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
关键词Crystal-structure Max-phase Layered Carbides 1st-principles Zr3al3c5 Ti3sic2 Zr2al3c4 Temperature Hf Predictions
DOI10.1111/jace.15252
收录类别SCI
语种英语
WOS记录号WOS:000416933700030
引用统计
文献类型期刊论文
条目标识符http://ir.sinap.ac.cn/handle/331007/28991
专题中科院上海应用物理研究所2011-2018年
作者单位1.Wang, CY
2.Han, H
3.Zhao, YY
4.Zhang, W
5.Guo, YL
6.Ren, CL
7.Zeng, GL
8.Huang, Q
9.Huai, P
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GB/T 7714
Wang, CY,Han, H,Zhao, YY,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 Wang, CY.,Han, H.,Zhao, YY.,Zhang, W.,Guo, YL.,...&Huai, P.(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 Wang, CY,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.
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