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Elastic, mechanical, electronic, and defective properties of Zr–Al–C nanolaminates from first principles
Author(s) -
Wang Changying,
Han Han,
Zhao Yuanyuan,
Zhang Wei,
Guo Yongliang,
Ren Cuilan,
Zeng Guangli,
Huang Qing,
Huai Ping
Publication year - 2018
Publication title -
journal of the american ceramic society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.9
H-Index - 196
eISSN - 1551-2916
pISSN - 0002-7820
DOI - 10.1111/jace.15252
Subject(s) - materials science , vacancy defect , zirconium , electronic structure , crystallography , max phases , elastic modulus , atom (system on chip) , shear modulus , composite material , computational chemistry , metallurgy , chemistry , carbide , computer science , embedded system
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 Al 3 C 2 (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 Al 4 C 3 (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 Zr 2 AlC < Zr 3 AlC 2 < Zr 2 Al 4 C 5 < Zr 3 Al 4 C 6 < Zr 2 Al 3 C 4 < Zr 3 Al 3 C 5 < Zr 4 Al 3 C 6 . The (ZrC) n Al 3 C 2 (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 Zr 2 AlC and Zr 3 AlC 2 , 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 V Zr and V Al increases, while the formation energy of V C decreases.