التفاصيل البيبلوغرافية
| العنوان: |
Fe–N System at High Pressures and Its Relevance to the Earth’s Core Composition |
| المؤلفون: |
Nursultan E. Sagatov (11524027), Dinara N. Sagatova (10689216), Pavel N. Gavryushkin (1755610), Konstantin D. Litasov (2218891) |
| سنة النشر: |
2021 |
| المجموعة: |
Smithsonian Institution: Digital Repository |
| مصطلحات موضوعية: |
Biophysics, Biochemistry, Physiology, Pharmacology, Evolutionary Biology, Ecology, Plasma Physics, Virology, Environmental Sciences not elsewhere classified, Mathematical Sciences not elsewhere classified, Chemical Sciences not elsewhere classified, Physical Sciences not elsewhere classified, seismic observations among, density functional theory, core composition based, 7 , 4 , 1 , rich iron nitrides, decomposition reaction 9fe, inner core pressures, 3 , 2 , inner core, pnma <, pbca <, imm <, c <, wave velocities, thermodynamically unstable |
| الوصف: |
Based on ab initio calculations within the density functional theory and crystal structure prediction algorithms, the structure and stability of iron–nitrogen compounds in the pressure range of 100–400 GPa and temperatures up to 4000 K were determined. Three new iron nitrides Fe 4 N 3 - Imm 2, Fe 2 N- Pnma , and Fe 3 N- C 2/ m were predicted. Fe 4 N 3 was shown to be stable at pressures up to 266 GPa and then decompose into Fe 2 N + 2FeN. Predicted Fe 2 N- Pnma becomes stable with respect to the decomposition reaction 9Fe 2 N = Fe 4 N 3 + 2Fe 7 N 3 at pressures above 221 GPa. Fe 3 N- C 2/ m stabilizes with respect to decomposition into 2Fe + Fe 7 N 3 at pressures above 265 GPa. Also, it was shown that β-Fe 7 N 3 synthesized in diamond anvil cell experiments has an orthorhombic Pbca structure, and at pressures above ∼320 GPa decomposes into 2Fe 2 N + Fe 3 N. All predicted Fe-rich iron nitrides, except Fe 4 N 3 - Imm 2, have structural analogs among iron carbides. Considering the temperature effect, we observed that FeN- P 2 1 3, Fe 2 N- Pnma , and Fe 3 N- C 2/ m can be stable at the Earth’s inner core pressures and temperatures up to 4000 K, whereas Fe 4 N 3 - Imm 2 and β-Fe 7 N 3 are thermodynamically unstable in the entire studied temperature range. Although Fe 7 N 3 - Pbca is thermodynamically unstable at inner core pressures, it shows the closest coincidence of the S- and P-wave velocities with seismic observations among the studied Fe-nitrides. Overall, Fe-nitrides cannot be the major compounds in the inner core of the Earth and can only substitute other elements such as carbon in Fe-carbides in minor amounts. |
| نوع الوثيقة: |
article in journal/newspaper |
| اللغة: |
unknown |
| Relation: |
https://figshare.com/articles/journal_contribution/Fe_N_System_at_High_Pressures_and_Its_Relevance_to_the_Earth_s_Core_Composition/16744096 |
| DOI: |
10.1021/acs.cgd.1c00432.s001 |
| الاتاحة: |
https://doi.org/10.1021/acs.cgd.1c00432.s001 |
| Rights: |
CC BY-NC 4.0 |
| رقم الانضمام: |
edsbas.9086A82F |
| قاعدة البيانات: |
BASE |