Jun Li, Li-Sheng Liu, Shuang Xu, Jin-Yong Zhang. Mechanical, electronic properties and deformation mechanisms of Ti3B4 under uniaxial compressions: a first-principles calculation [J]. Acta Physica Sinica, 2020, 69(4): 043102-1
- Acta Physica Sinica
- Vol. 69, Issue 4, 043102-1 (2020)
Fig. 1. The crystal structure of Ti3B4: (a) The unit cell; (b) the supercell. The blue balls in the figure denote the Ti atoms, and the green balls refer to the B atoms.
Fig. 2. The stress-strain relationship of Ti3B4 under uniaxial compressions.
Fig. 3. The structural and ELF at various strains under a -axis uniaxial compression: (a) ε ε ε ε ε
Fig. 4. Variation of bond lengths as a function of a -axis uniaxial compressive strain.
Fig. 5. The ELF at critical strains of (100) crystal plane in Ti3B4 structure under a -axis uniaxial compression: (a) ε ε
Fig. 6. The structural and ELF at various strains under b-axis uniaxial compression: (a) ε ε ε ε
Fig. 7. Variation of bond lengths as a function of b -axis uniaxial compressive strain.
Fig. 8. The ELF at critical strains of (100) crystal plane in Ti3B4 structure under b -axis uniaxial compression: (a) ε ε ε ε
Fig. 9. The structural and ELF at various strains under c -axis uniaxial compression: (a) ε ε ε ε ε
Fig. 10. Variation of bond lengths in Ti3B4 as a function of c -axis uniaxial compressive strain.
Fig. 11. TDOS and PDOS for undeformed Ti3B4.
Fig. 12. TDOS and PDOS for Ti3B4 at critical strains under uniaxial compressions: (a) ε a -axis); (b) ε b -axis); (c) ε c -axis).
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Table 1.
The PDOS of a Ti and a B atom and TDOS of Ti3B4 at Peak A and Bottom B (states/eV).
峰值A和谷值B处的Ti原子和B原子的PDOS和Ti3B4的TDOS (states/eV)
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