NIMTE OpenIR  > 2018专题
Elastic, mechanical, electronic, and defective properties of Zr-Al-C nanolaminates from first principles
Wang, Changying; Han, Han; Zhao, Yuanyuan; Zhang, Wei; Guo, Yongliang; Ren, Cuilan; Zeng, Guangli; Huang, Qing; Huai, Ping
2018
Source PublicationJOURNAL OF THE AMERICAN CERAMIC SOCIETY
Volume101Issue:2Pages:756-772
AbstractBy 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
KeywordCrystal-structure Max-phase Layered Carbides 1st-principles Zr3al3c5 Ti3sic2 Zr2al3c4 Temperature Hf Predictions
Subject AreaChemistry ; Polymer Science
Language英语
Document Type期刊论文
Identifierhttp://ir.nimte.ac.cn/handle/174433/16849
Collection2018专题
Recommended Citation
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.
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