J. Mater. Sci. Technol. ›› 2017, Vol. 33 ›› Issue (9): 1044-1054.DOI: 10.1016/j.jmst.2016.09.028
• Orginal Article • Previous Articles Next Articles
Zhou Yanchuna*(), Xiang Huimina, Wang Xiaohuib, Sun Weia, Dai Fu-Zhia, Feng Zhihaia
Received:
2016-07-28
Revised:
2016-09-15
Accepted:
2016-09-28
Online:
2017-09-20
Published:
2017-10-16
Contact:
Zhou Yanchun
About author:
1 The authors contributed equally to this work.
Zhou Yanchun, Xiang Huimin, Wang Xiaohui, Sun Wei, Dai Fu-Zhi, Feng Zhihai. Electronic structure and mechanical properties of layered compound YB2C2: A promising precursor for making two dimensional (2D) B2C2 nets[J]. J. Mater. Sci. Technol., 2017, 33(9): 1044-1054.
Fig. 1. (a) Crystal structure of P42/mmcYB2C2, (b) B2C2 layer on (002) plane of P42/mmcYB2C2 (a 2 × 2 × 1 cell is used), (c) crystal structure of P4/mbm YB2C2, (d) B2C2 layer on (002) plane of P4/mbm YB2C2 (a 2 × 2 × 1 cell is used).
Experimental crystal structure data | |||
---|---|---|---|
Compound | YB2C2 | ||
Space group | P42/mmc | P4/mbm | |
Z formula units | 2 | 2 | |
Density (g/cm3) | 4.35 | 4.43 | |
Lattice constants | a (?) | 3.796 | 5.3327 |
c (?) | 7.124 | 3.5459 | |
α = β = γ(o) | 90 | 90 | |
Atomic positions | Y | (0, 0, 1/4) | (0, 0, 0) |
B | (0.232, 0.5, 0.5) | (0.3638, 0.8638, 0.5) | |
C | (0.168, 0.5, 0) | (0.1619, 0.6619, 0.5) | |
Bond lengths (?) | C-Bwithin fourfold ring = 1.6196 | C-Bwithin fourfold ring = 1.5956 | |
C-Cconnecting fourfold ring = 1.2755 | C-Bwithin fourfold ring = 1.5227 | ||
B-Bconnecting fourfold ring = 1.7613 | B-B = 2.0536 | ||
C-Y = 2.6798 | C-Y = 2.6719 | ||
B-Y = 2.7477 | B-Y = 2.7477 | ||
Geometry optimized crystal structure data | |||
Space group | P42/mmc | P4/mbm | |
Z formula units | 2 | 2 | |
Density (g/cm3) | 4.33(79) | 4.40(05) | |
Lattice constants | a (?) | 3.7898 | 5.3399 |
c (?) | 7.1951 | 3.5726 | |
α = β = γ(o) | 90 | 90 | |
Atomic positions | Y | (0, 0, 1/4) | (0, 0, 0) |
B | (0.2153, 0.5, 0.5) | (0.3632, 0.8632, 0.5) | |
C | (0.1875, 0.5, 0) | (0.1620, 0.6620, 0.5) | |
Bond lengths (?) | C-Bwithin fourfold ring = 1.6021 | C-Bwithin fourfold ring = 1.6009 | |
C-Cconnecting fourfold ring = 1.4215 | C-Bwithin fourfold ring = 1.5198 | ||
B-Bconnecting fourfold ring = 1.6316 | B-B = 2.0656 | ||
C-Y = 2.7077 | C-Y = 2.6827 | ||
B-Y = 2.7371 | B-Y = 2.7362 |
Table 1 Experimental and geometry optimized lattice constants, atomic positions and bond lengths of YB2C2.
Experimental crystal structure data | |||
---|---|---|---|
Compound | YB2C2 | ||
Space group | P42/mmc | P4/mbm | |
Z formula units | 2 | 2 | |
Density (g/cm3) | 4.35 | 4.43 | |
Lattice constants | a (?) | 3.796 | 5.3327 |
c (?) | 7.124 | 3.5459 | |
α = β = γ(o) | 90 | 90 | |
Atomic positions | Y | (0, 0, 1/4) | (0, 0, 0) |
B | (0.232, 0.5, 0.5) | (0.3638, 0.8638, 0.5) | |
C | (0.168, 0.5, 0) | (0.1619, 0.6619, 0.5) | |
Bond lengths (?) | C-Bwithin fourfold ring = 1.6196 | C-Bwithin fourfold ring = 1.5956 | |
C-Cconnecting fourfold ring = 1.2755 | C-Bwithin fourfold ring = 1.5227 | ||
B-Bconnecting fourfold ring = 1.7613 | B-B = 2.0536 | ||
C-Y = 2.6798 | C-Y = 2.6719 | ||
B-Y = 2.7477 | B-Y = 2.7477 | ||
Geometry optimized crystal structure data | |||
Space group | P42/mmc | P4/mbm | |
Z formula units | 2 | 2 | |
Density (g/cm3) | 4.33(79) | 4.40(05) | |
Lattice constants | a (?) | 3.7898 | 5.3399 |
c (?) | 7.1951 | 3.5726 | |
α = β = γ(o) | 90 | 90 | |
Atomic positions | Y | (0, 0, 1/4) | (0, 0, 0) |
B | (0.2153, 0.5, 0.5) | (0.3632, 0.8632, 0.5) | |
C | (0.1875, 0.5, 0) | (0.1620, 0.6620, 0.5) | |
Bond lengths (?) | C-Bwithin fourfold ring = 1.6021 | C-Bwithin fourfold ring = 1.6009 | |
C-Cconnecting fourfold ring = 1.4215 | C-Bwithin fourfold ring = 1.5198 | ||
B-Bconnecting fourfold ring = 1.6316 | B-B = 2.0656 | ||
C-Y = 2.7077 | C-Y = 2.6827 | ||
B-Y = 2.7371 | B-Y = 2.7362 |
Second order elastic constants (cij) (GPa) | |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
cij | c11 | c33 | c44 | c66 | c12 | c13 | |||||||||
P42/mmc | 542 | 219 | 80 | 162 | 169 | 32 | |||||||||
P4/mbm | 489 | 218 | 84 | 196 | 211 | 35 | |||||||||
Anisotropic Young’s modulus (GPa), Poisson's ratio of single crystal and elastic moduli of polycrystalline YB2C2 (GPa) | |||||||||||||||
Ex | Ez | νxy | νzx | νxz | B | G | E | ν | |||||||
P42/mmc | 487 | 216 | 0.42 | 0.05 | 0.09 | 174 | 124 | 300 | 0.212 | ||||||
P4/mbm | 396 | 215 | 0.31 | 0.04 | 0.10 | 173 | 123 | 298 | 0.213 |
Table 2 Second order elastic constants cij, anisotropic Young's modulus and Poisson's ratio, bulk modulus B, shear modulus G, Young's modulus E and Poisson's ratio ν of YB2C2.
Second order elastic constants (cij) (GPa) | |||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
cij | c11 | c33 | c44 | c66 | c12 | c13 | |||||||||
P42/mmc | 542 | 219 | 80 | 162 | 169 | 32 | |||||||||
P4/mbm | 489 | 218 | 84 | 196 | 211 | 35 | |||||||||
Anisotropic Young’s modulus (GPa), Poisson's ratio of single crystal and elastic moduli of polycrystalline YB2C2 (GPa) | |||||||||||||||
Ex | Ez | νxy | νzx | νxz | B | G | E | ν | |||||||
P42/mmc | 487 | 216 | 0.42 | 0.05 | 0.09 | 174 | 124 | 300 | 0.212 | ||||||
P4/mbm | 396 | 215 | 0.31 | 0.04 | 0.10 | 173 | 123 | 298 | 0.213 |
Fig. 2. (a) Overall surface contour of Young's modulus and (b) planar projections on (100), (001) and (110) crystallographic planes of P42/mmc YB2C2, (c) overall surface contour of Young's modulus and (d) the planar projections on (100), (001) and (110) crystallographic planesofP4/mbm YB2C2.
P42/mmc | P4/mbm | ||||||
---|---|---|---|---|---|---|---|
Raman active modes | IR active modes | Raman active modes | IR active modes | ||||
ω | Irrep. | ω | Irrep. | ω | Irrep. | ω | Irrep. |
133 | Eg | 200 | Eu | 362 | B2g | 159 | Eu |
213 | B2g | 225 | A2u | 399 | Eg | 255 | Eu |
402 | Eg | 242 | Eu | 484 | Eg | 262 | A2u |
430 | Eg | 599 | A2u | 610 | A1g | 608 | A2u |
774 | B1g | 890 | Eu | 869 | B2g | 785 | Eu |
872 | B1g | 905 | Eu | 946 | B1g | 922 | Eu |
1100 | A1g | / | / | 1157 | B1g | 1177 | Eu |
1102 | B2g | / | / | 1324 | A1g | / | / |
1393 | A1g | / | / | / | / | / | / |
1407 | B2g | / | / | / | / | / | / |
Table 3 Theoretical frequencies (ω in cm-1) and irreducible representations (Irrep.) of zone-center optical modes of YB2C2.
P42/mmc | P4/mbm | ||||||
---|---|---|---|---|---|---|---|
Raman active modes | IR active modes | Raman active modes | IR active modes | ||||
ω | Irrep. | ω | Irrep. | ω | Irrep. | ω | Irrep. |
133 | Eg | 200 | Eu | 362 | B2g | 159 | Eu |
213 | B2g | 225 | A2u | 399 | Eg | 255 | Eu |
402 | Eg | 242 | Eu | 484 | Eg | 262 | A2u |
430 | Eg | 599 | A2u | 610 | A1g | 608 | A2u |
774 | B1g | 890 | Eu | 869 | B2g | 785 | Eu |
872 | B1g | 905 | Eu | 946 | B1g | 922 | Eu |
1100 | A1g | / | / | 1157 | B1g | 1177 | Eu |
1102 | B2g | / | / | 1324 | A1g | / | / |
1393 | A1g | / | / | / | / | / | / |
1407 | B2g | / | / | / | / | / | / |
Fig. 9. Decomposed charge density on (a) (002), (b) (110) and (c) a plane parallel to (110) that are across B and C of P42/mmc YB2C2, and on (d) (002), (e) (110) and (f) a plane parallel to (110) that are across B and C of P4/mbm YB2C2. A 2 × 2 × 1 cell is used and the unit for all distributions is electron·?-3.
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