Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles

doi:10.1111/jace.15252

CORC > 上海应用物理研究所 > 中国科学院上海应用物理研究所 > 中科院上海应用物理研究所2011-2017年

	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
刊名	JOURNAL OF THE AMERICAN CERAMIC SOCIETY
	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
ISSN号	0002-7820
DOI	10.1111/jace.15252
文献子类	期刊论文
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
语种	英语
WOS记录号	WOS:000416933700030
内容类型	期刊论文
源URL	[http://ir.sinap.ac.cn/handle/331007/28991]
专题	上海应用物理研究所_中科院上海应用物理研究所2011-2017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
推荐引用方式 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.