Ming-Wei Chen, Zhao Liang, Mei-Ling Liu, Uppalapati Pramod Kumar, Chao Liu, Tong-Xiang Liang. First principles study of post-boron carbide phases with icosahedra broken[J]. Chinese Physics B, 2020, 29(10):
- Chinese Physics B
- Vol. 29, Issue 10, (2020)
Fig. 1. Structural models for (a) po, (b) cP30, and (c) oP10.
Fig. 2. Curves of enthalpy (relative to cP30) versus pressure for various B4C polymorphs.
Fig. 3. Calculated band structure for (a) po-B4C: GGA and (b) HSE06, with horizontal red line, cyan line, and green line representing Fermi level, VMB, and CMB, respectively.
Fig. 4. Calculated band structures for B4C models based on HSE06: (a) aP10, (b) mC10, (c) mP20, (d) oP10, (e) tP15, (f) hP20, (g) cP20, and (h) cP30, with horizontal red line, cyan line, and green line representing Fermi level, VMB, and CMB, respectively.
Fig. 5. Calculated PDOSs for B4C models based on HSE06: (a) aP10, (b) mC10, (c) mP20, (d) oP10, (e) hP20, and (f) cP30, with red dash line denoting Fermi level.
Fig. 6. Orbits near Fermi-level of oP10-B4C at ambient pressure, viewing along axis (a) a and (b) c , respectively, with isovalue being 0.02 e/Å3.
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Table 1. B, G, E, ν, and Hv (in units of GPa) for various B4C polymorphs at ambient pressure.
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Table 2. Values of B, G, E, ν, and Hv (in units of GPa) for various B4C polymorphs at high pressure of 150 GPa.
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