Xin-Xin QI, Guang-Ping SONG, Wei-Long YIN, Ming-Fu WANG, Xiao-Dong HE, Yong-Ting ZHENG, Rong-Guo WANG, Yue-Lei BAI. Analysis on Phase Stability and Mechanical Property of Newly-discovered Ternary Layered Boride Cr4AlB4 [J]. Journal of Inorganic Materials, 2020, 35(1): 53
- Journal of Inorganic Materials
- Vol. 35, Issue 1, 53 (2020)
1. Crystal structure of Cr4AlB4 (a) and CrB (b)
2. Phonon dispersions (a) and density of state (b) of Cr4AlB4 along the high symmetry directions
3. Pressure dependence of the normalized cell volume V /V 0 as well as the normalized lattice parameters a /a 0, b /b 0 and c /c 0 of Cr4AlB4 (a) and the normalized bond length d /d 0 in Cr4AlB4 (b)
4. Total and partial density of states of Cr4AlB4 (a) and CrB (b)
5. Electron density difference maps on (001) (a), (100) (b) and (101) (c) planes of Cr4AlB4
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Table 1. Lattice parameters and some basic property of Cr4AlB4 and CrB
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Table 2. Bond length and bond stiffness in Cr4AlB4, and Cr2AlB2 as well as binary borides CrB
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Table 3. Formation enthalpy ΔHcomp for Cr4AlB4, phases with ΔHcomp < 0 are in bold
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Table 4. Bader charge analysis of Cr4AlB4, Cr2AlB2 and CrB
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Table 5. The calculated second-order elastic constants (cij/GPa), shear moduli (G/GPa), bulk moduli (B/GPa), Young’s moduli (E/GPa), Poisson ratio (μ), and Debye temperature (θD/K) of Cr4AlB4
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