Acta Physica Sinica, Volume. 69, Issue 5, 053101-1(2020)
Figures & Tables(20)
Fig. 2. Partial electronic density of state of
Fig. 4. Crystalline structure of
Fig. 5. Isoelectronic density surface and electron density difference of
Fig. 7. Formation energy of defects at 0 K for different H chemical potentials.
Fig. 8. Equilibrium concentration of defects for different temperature and H chemical potentials: (a) Equilibrium concentration of vacancies; (b) equilibrium concentration of H occupying in vacancies; (c) equilibrium concentration of H occupying in interstitial positions.
Fig. 9. Equilibrium total concentration of H of
Fig. 10. Schematic diagram of Devnathan-Stachurski double electrolytic cell.
Table 1. [in Chinese]
View tableView in ArticleTable 1. [in Chinese]
晶体类型 a/Å b/Å c/Å α/(°) β/(°) γ/(°) V/Å 空间群 α-Fe+H(T-site) 5.6843 5.6612 5.6804 89.999 89.999 90.000 5.6843 115(P-4m2) α-Fe+H(O-site) 5.8019 5.6112 5.6112 90.000 90.000 90.000 5.8019 123(P4/mmm)
Table 2. [in Chinese]
View tableView in ArticleTable 2. [in Chinese]
晶体类型 ${E_{{\rm{crystal}}}}$ ${E_{{\rm{ZP}}}}$ ${E_{{\rm{bind}}}}$ $E_{{\rm{form}}}$ $\Delta H_{{ {\rm{sol} } } }^{\rm{H} }$ α-Fe+H(T-site) –13861.050 0.246 5.182 0.390 0.390 α-Fe –13845.344 — 5.530 —
Table 3. [in Chinese]
View tableView in ArticleTable 3. [in Chinese]
晶体类型 原子 轨道电荷占据数 总布居 净布居 s p d α-Fe-H(T-site) H 1.34 0 0 1.34 –0.34 Fe2, Fe4 0.62 0.66 6.65 7.93 0.07 Fe3, Fe11 0.62 0.67 6.65 7.94 0.06 Fe12, Fe10 0.65 0.72 6.62 7.99 0.01 Fe1, Fe9, Fe13, Fe14, Fe16 0.65 0.72 6.62 7.99 0.01 Fe8, Fe6 0.65 0.74 6.61 8.01 –0.01 α-Fe Fe 0.68 0.70 6.62 8.00 0 自由态 H 1.00 0 0 1.00 0
Table 4. [in Chinese]
View tableView in ArticleTable 4. [in Chinese]
晶体类型 原子对 距离/Å 键布居 α-Fe-H (T-site) Fe2-H 1.6494 0.16 Fe3-H 1.6507 0.16 Fe2-Fe3 2.5558 –0.09 Fe2-Fe4 2.7286 –0.14 Fe8-Fe11 2.4783 0.17 Fe3-Fe12 2.4471 0.18 Fe8-Fe16 2.8401 0.05 Fe7-Fe8 2.4601 0.15 α-Fe-H (O-site) Fe2-Fe4 2.6287 –0.28 α-Fe Fe-Fe 2.4400 0.14 Fe-Fe 2.8174 0.06
Table 5.
Lattice parameters and crystalline structure of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)的晶格常数和晶体结构
View tableView in ArticleTable 5.
Lattice parameters and crystalline structure of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)的晶格常数和晶体结构
晶体类型 a/Å b/Å c/Å α/(°) β/(°) γ/(°) V/Å 空间群 α-Fe+Vac 5.6033 5.6033 5.6033 90.000 90.000 90.000 175.923 221 ${\rm{(}}Pm\overline {{\rm{3}}m} )$ α-Fe+(Vac-1H) 5.6321 5.6103 5.6103 90.000 90.001 89.999 177.270 99 ${\rm{(}}P{\rm{4}}MM)$ α-Fe+(Vac-2H) 5.6285 5.6285 5.6484 90.000 90.000 90.000 178.940 123(P4/MMM) α-Fe+(Vac-3H) 5.6297 5.6598 5.6853 90.004 90.011 90.002 181.154 25(PMM2) α-Fe+(Vac-4H) 5.6727 5.6943 5.6723 89.966 90.540 89.973 183.221 38(AMM2) α-Fe+(Vac-5H) 5.6905 5.7086 5.7093 90.000 90.004 90.002 185.467 99 ${\rm{(}}P{\rm{4}}MM)$ α-Fe+(Vac-6H) 5.7407 5.7270 5.7208 89.433 89.691 89.692 188.064 5(C2)
Table 6.
Binding energy, formation energy, and heat of solution of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)的结合能、形成能和溶解热
View tableView in ArticleTable 6.
Binding energy, formation energy, and heat of solution of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)的结合能、形成能和溶解热
晶体类型 ${E_{{\rm{crystal}}}}$ ${E_{{\rm{ZP}}}}$ ${E_{{\rm{bind}}}}$ $E_{{\rm{form}}}$ $\Delta H_{_{ {\rm{sol} } } }^{\rm{H} }$ α–Fe+Vac –12977.593 — 5.369 2.416 — α–Fe+(Vac-1H) –12993.933 0.141 5.055 1.928 –0.347 α–Fe+(Vac-2H) –13010.262 0.295 4.777 1.450 –0.324 α–Fe+(Vac-3H) –13026.330 0.478 4.513 1.234 –0.034 α–Fe+(Vac-4H) –13042.359 0.670 4.275 1.056 0.014 α–Fe+(Vac-5H) –13058.299 0.889 4.055 0.968 0.131 α–Fe+(Vac-6H) –13073.995 1.149 3.842 1.123 0.438
Table 7.
Hydrogen trapping energy of α-Fe+(nH-Vac)
α-Fe+(nH-Vac)对H原子的陷阱能
View tableView in ArticleTable 7.
Hydrogen trapping energy of α-Fe+(nH-Vac)
α-Fe+(nH-Vac)对H原子的陷阱能
晶体类型 $E_{{\rm{trap}}}^{\rm{H}}$ 不考虑 ${E_{{\rm{ZP}}}}$ 考虑 ${E_{{\rm{ZP}}}}$ α-Fe+(Vac-1H) 0.633 0.778 α-Fe+(Vac-2H) 0.623 0.627 α-Fe+(Vac-3H) 0.361 0.211 α-Fe+(Vac-4H) 0.322 –0.011 α-Fe+(Vac-5H) 0.227 –0.297 α-Fe+(Vac-6H) –0.028 –0.772
Table 8.
Atomic orbital population of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)晶体原子轨道布居
View tableView in ArticleTable 8.
Atomic orbital population of α-Fe+(nH-Vac).
α-Fe+(nH-Vac)晶体原子轨道布居
晶体类型 原子 轨道电荷占据数 总布居 净布居 s p d α-Fe+Vac Fe7, Fe11, Fe13 0.74 0.72 6.68 8.13 –0.13 Fe3, Fe5, Fe9 0.68 0.73 6.63 8.04 –0.04 其余Fe原子 0.66 0.67 6.60 7.93 0.07 α-Fe+(Vac-2H) Fe13 0.71 0.71 6.73 8.15 –0.15 Fe9 0.66 0.70 6.62 7.98 0.02 Fe11 0.71 0.71 6.65 8.07 –0.07 α-Fe+Vac—α-Fe+(Vac-6H) H1 1.20—1.22 0 0 1.20—1.22 –0.20— –0.22 自由态 H 1.00 0 0 1.00 0
Table 9.
Binding energy, formation energy, and heat of solution of α-Fe+Vac+H(T-site).
α-Fe+Vac+H(T-site)的结合能、形成能和溶解热
View tableView in ArticleTable 9.
Binding energy, formation energy, and heat of solution of α-Fe+Vac+H(T-site).
α-Fe+Vac+H(T-site)的结合能、形成能和溶解热
晶体类型 ${E_{{\rm{crystal}}}}$ ${E_{{\rm{ZP}}}}$ ${E_{{\rm{bind}}}}$ $E_{{\rm{form}}}$ $\Delta H_{{ {\rm{sol} } } }^{\rm{H} }$ α–Fe+Vac+H(T-site) –12993.354 — –12993.353 0.248—0.250 5.012 2.755—2.756 0.339—0.340
Table 10.
Calculated and test value of equilibrium concentration of H atom.
H平衡溶解度计算值和实验值
View tableView in ArticleTable 10.
Calculated and test value of equilibrium concentration of H atom.
H平衡溶解度计算值和实验值
温度/K μH/eV cH/% 计算值 实验值 298.15 –0.239 2.08 × 10–2 4.41 × 10–2 2.88 × 10–2, 其中晶格溶H占总扩散H含量的43%[ 2 ]
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Ying-Jin Cheng, Chao-Fei Yang, Gang Xue, Tao Wang, Lei Zhang, Mei-E Li.
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Received: Nov. 22, 2019
Accepted: --
Published Online: Nov. 18, 2020
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