Journal of Inorganic Materials, Volume. 37, Issue 7, 787(2022)
Figures & Tables(12)
2. Variation of TP-PTO, CP-PTO and PP-PTO volume ratios (V /V 0) under different pressures
3. Change of total density of states (TDOS) of TP-PTO (a), CP-PTO (b) and PP-PTO (c) under different pressures
4. Variation of elastic constants (C ij) of TP-PTO, CP-PTO and PP-PTO with pressure
5. Variation of Debye temperature of TP-PTO, CP-PTO and PP-PTO with pressure and temperature
6. Entropy (S ) of TP-PTO, CP-PTO and PP-PTO as a function of pressure and temperature
7. Pressure- and temperature-dependent heat capacity at constant volume (Cv ) of TP-PTO, CP-PTO and PP-PTO
8. Pressure- and temperature-dependent heat capacity at constant pressure (C p) of TP-PTO, CP-PTO and PP-PTO
Table 1. Calculated lattice constant and enthalpy of formation of PTO at 0 GPa along with feasible experimental (Exp.) and theoretical calculation (Cal.) values
View tableView in ArticleTable 1. Calculated lattice constant and enthalpy of formation of PTO at 0 GPa along with feasible experimental (Exp.) and theoretical calculation (Cal.) values
Phase Species Present Cal. Exp. TP-PTO a=b/nm 0.389 0.389[ 18 ]0.39[ 20 ]c/nm 0.417 0.416[ 18 ]0.416[ 20 ]∆Hf /eV -13.45 -13.34[ 21 ]CP-PTO a=b=c/nm 0.397 0.397[ 19 ]0.395[ 20 ]∆Hf /eV -13.38 -13.25[ 22 ]PP-PTO a=b/nm 1.244 1.216[ 10 ]1.237[ 8 ]c/nm 0.377 0.376[ 10 ]0.381[ 8 ]∆Hf /eV -5.85
Table 2. Calculated band gap of PTO under 0-30 GPa pressure
View tableView in ArticleTable 2. Calculated band gap of PTO under 0-30 GPa pressure
TP-PTO CP-PTO PP-PTO 0 GPa 10 GPa 20 GPa 30 GPa 0 GPa 10 GPa 20 GPa 30 GPa 0 GPa 10 GPa 20 GPa 30 GPa Present /eV 1.76 a 1.587 1.483 1.40 1.675 b 1.611 1.538 1.459 2.346 c 2.002 1.549 1.142
Table 3. Elastic constant (Cij, GPa) of PTO under 0 GPa pressure as well as available experimental (Exp.) and theoretical calculation (Cal.) data
View tableView in ArticleTable 3. Elastic constant (Cij, GPa) of PTO under 0 GPa pressure as well as available experimental (Exp.) and theoretical calculation (Cal.) data
C11 C33 C44 C66 C12 C13 C16 TP-PTO Present 252.9 59.1 72.6 100.7 106.1 71.1 - Exp.[ 34 ]237 60 69 144 90 70 - Cal.[ 18 ]253.9 79.8 73.3 100.9 103.8 79 - CP-PTO Present 279.2 - 98.2 - 118.5 - - Exp.[ 35 ]229 - 100 - 101 - - Cal.[ 18 ]279.9 - 98.6 - 117.9 - - PP-PTO Present 86.95 209.5 50.82 42.28 25.51 49.79 2.55 Cal.[ 9 ]98.8 287.8 61.4 56.8 43.2 79.8 4.9
Table 4. Bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), and anisotropy (Au) of PTO under various pressures
View tableView in ArticleTable 4. Bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), and anisotropy (Au) of PTO under various pressures
p/GPa B/GPa G/GPa E/GPa ν Au TP-PTO 0 87.76 56.91 140.38 0.23 4.1150 10 211.16 101.92 263.39 0.29 0.1345 20 274.35 125.99 327.81 0.30 0.0413 30 315.08 139.28 364.19 0.31 0.1059 CP-PTO 0 172.02 90.86 231.76 0.28 0.0505 10 217.28 106.87 275.45 0.29 0.0003 20 257.15 120.49 312.65 0.30 0.0161 30 299.13 133.24 348.06 0.31 0.0604 PP-PTO 0 63.19 44.09 107.32 0.22 0.7114 10 121.88 60.96 156.75 0.29 0.5906 20 173.96 70.31 185.89 0.32 0.4811 30 219.12 77.26 207.40 0.34 0.5568
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Zhiqin WEN, Binrong HUANG, Taoyi LU, Zhengguang ZOU.
Paper Information
Category: RESEARCH ARTICLE
Received: Sep. 29, 2021
Accepted: --
Published Online: Jan. 10, 2023
The Author Email:
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