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

doi:10.1111/jace.15252

	Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles
	Wang, Changying 1; Han, Han 1; Zhao, Yuanyuan 2; Zhang, Wei 1; Guo, Yongliang 1; Ren, Cuilan 1; Zeng, Guangli 1; Huang, Qing 3; Huai, Ping 1
刊名	Journal of the American Ceramic Society
	2018
卷号	101 期号:2 页码:756-772
ISSN号	00027820
DOI	10.1111/jace.15252
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)nAl3C2(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)nAl4C3(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 3AlC2 2Al4C5 3Al4C6 2Al3C4 3Al3C5 4Al3C6. The (ZrC)nAl3C2(n = 2, 3, 4) series exhibit the most outstanding elastic properties. In the presence of the external pressure, the bulk and shear moduli exhibit a linear response to the pressure, except for Zr2AlC and Zr3AlC2, both of which belong to the so-called MAX phases. The two materials also exhibit very distinct properties in the strain-stress relationship, electronic structures and vacancy stabilities. As the intercalated Al layers increase, the formation energy of VZrand VAlincreases, while the formation energy of VCdecreases. © 2017 The American Ceramic Society
出版者	Blackwell Publishing Inc.
内容类型	期刊论文
源URL	[http://ir.sic.ac.cn/handle/331005/25223]
专题	中国科学院上海硅酸盐研究所
作者单位	1.Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai, China; 2.Department of Physics and Texas Center for Superconductivity, University of Houston, Houston; TX, United States; 3.Engineering Laboratory of Specialty Fibers and Nuclear Energy Materials (FiNE), Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences, Ningbo, China
推荐引用方式 GB/T 7714	Wang, Changying,Han, Han,Zhao, Yuanyuan,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, Changying.,Han, Han.,Zhao, Yuanyuan.,Zhang, Wei.,Guo, Yongliang.,...&Huai, Ping.(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, Changying,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.