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Predictions of structural, electronic, mechanical, and thermodynamic properties of TMBCs (TM = Ti, Zr, and Hf) ceramics
Author(s) -
Bao Longke,
Qu Deyi,
Kong Zhuangzhuang,
Duan Yonghua
Publication year - 2020
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.17198
Subject(s) - ceramic , materials science , thermodynamics , composite material , physics
In the present work, we have investigated the structural, electronic, elastic, and thermodynamic properties of transition‐metal boron‐carbon compounds (TMBCs) (TM = Ti, Zr, Hf) using the first‐principles calculations. The results showed that TMBCs are energetically and thermodynamically stable, and the sequence of phase stability is HfBC > ZrBC > TiBC. B‐C bonds can be formed in TMBCs ceramics due to the strong hybridization between B‐2 p and C‐2 p states. The elastic anisotropies of TMBCs were illustrated by elastic anisotropy indexes, 3D surface constructions, and 2D projections, and the results indicated that the sequence of elastic anisotropy is ZrBC > TiBC > HfBC. Finally, the calculated minimum thermal conductivities, based on the Clarke's and Cahill's models, of all TMBCs are anisotropic with the sequence of ZrBC > TiBC > HfBC.