From the current literature

Fe — C and Fe — H systems at pressures of the Earth’s inner core

 a,  b,  c
a Scientific Research Computer Center, Lomonosov Moscow State University, Leninskiye Gory 1, building 4, Moscow, 119991, Russian Federation
b Department of Geosciences and Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York, USA
c Institut für Geochemie und Petrologie, Department of Earth Sciences, ETH Zürich, Clausiusstrasse 25, 8092, Zürich, Switzerland

The solid inner core of Earth is predominantly composed of iron alloyed with several percent Ni and some lighter elements, Si, S, O, H, and C being the prime candidates. To establish the chemical composition of the inner core, it is necessary to find the range of compositions that can explain its observed characteristics. Recently, there have been a growing number of papers investigating C and H as possible light elements in the core, but the results were contradictory. Here, using ab initio simulations, we study the Fe—C and Fe—H systems at inner core pressures (330–364 GPa). Based on the evolutionary structure prediction algorithm USPEX, we have determined the lowest-enthalpy structures of all possible carbides (FeC, Fe2C, Fe3C, Fe4C, FeC2, FeC3, FeC4, Fe73) and hydrides (Fe4H, Fe3H, Fe2H, FeH, FeH2, FeH3, FeH4) and have found that Fe2C (space group Pnma) is the most stable iron carbide at pressures of the inner core, while FeH, FeH3, and FeH4 are the most stable iron hydrides at these conditions. For Fe3C, the cementite structure (space group Pnma) and the Cmcm structure recently found by random sampling are less stable than the I-4 and C2 /m structures predicted here. We have found that FeH3 and FeH4 adopt chemically interesting thermodynamically stable crystal structures, containing trivalent iron in both compounds. We find that the density of the inner core can be matched with a reasonable concentration of carbon, 11–15 mol.% (2.6–3.7 wt.%) at relevant pressures and temperatures, yielding the upper bound to the C content in the inner core. This concentration matches that in CI carbonaceous chondrites and corresponds to the average atomic mass in the range 49.3–51.0, in close agreement with inferences from Birch’s law for the inner core. Similarly made estimates for the maximum hydrogen content are unrealistically high: 17–22 mol.% (0.4–0.5 wt.%), which corresponds to the average atomic mass of the core in the range 43.8–46.5. We conclude that carbon is a better candidate light alloying element than hydrogen.

Fulltext is available at IOP
PACS: 61.50.Ah, 61.50.Ks, 61.50.Nw, 61.66.Fn, 64.30.−t, 91.60.Fe (all)
DOI: 10.3367/UFNe.0182.201205c.0521
Citation: Bazhanova Z G, Oganov A R, Gianola O "Fe — C and Fe — H systems at pressures of the Earth's inner core" Phys. Usp. 55 489–497 (2012)
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Received: 13th, December 2011, revised: 22nd, February 2012, 17th, February 2012

Оригинал: Бажанова З Г, Оганов А Р, Джанола О «Системы Fe — C и Fe — H при давлениях внутреннего ядра Земли» УФН 182 521–530 (2012); DOI: 10.3367/UFNr.0182.201205c.0521

References (72) Cited by (48) ↓ Similar articles (5)

  1. Skoczylas K M, Durajski A P, Szczȩśniak R Physica B: Condensed Matter 412063 (2020)
  2. Li J, Chen B et al Deep Carbon 1 3 (2019) p. 40
  3. Charraud Je-B, Geneste G, Torrent M Phys. Rev. B 100 (22) (2019)
  4. Pushcharovsky D Yu Geochem. Int. 57 941 (2019)
  5. Hermann A Chinese Phys. B 28 106107 (2019)
  6. Bi T, Zarifi N et al Reference Module in Chemistry, Molecular Sciences and Chemical Engineering (2019)
  7. Robson A J S, Romanowicz B Physics Of The Earth And Planetary Interiors 295 106310 (2019)
  8. Sagatov N, Gavryushkin P N et al RSC Adv. 9 3577 (2019)
  9. Gao P, Su Ch et al New J. Chem. 43 17403 (2019)
  10. Li Yu, Vočadlo L, Brodholt J P Earth And Planetary Science Letters 493 118 (2018)
  11. González-Hernández A G, Diaz Y, González-Hernández R J. Phys.: Conf. Ser. 1119 012010 (2018)
  12. Zarifi N, Bi T et al J. Phys. Chem. C 122 24262 (2018)
  13. Wang L, Duan D et al Inorg. Chem. 57 181 (2018)
  14. Felix V K Geochem. Int. 56 1117 (2018)
  15. Zheng Sh, Zhang Sh et al Front. Phys. 6 (2018)
  16. Kvashnin A G, Kruglov I A et al J. Phys. Chem. C 122 4731 (2018)
  17. Chen B, Lai X et al Earth And Planetary Science Letters 494 164 (2018)
  18. Zhang Sh, Lin J et al J. Phys. Chem. C 122 12022 (2018)
  19. Caracas R Geophys. Res. Lett. 44 128 (2017)
  20. Kaminsky F V The Earth’s Lower Mantle Springer Geology Chapter 9 (2017) p. 281
  21. Litasov K D, Shatskiy A et al J. Geophys. Res. Solid Earth 122 3574 (2017)
  22. Li F, Wang D et al RSC Adv. 7 12570 (2017)
  23. Chihi T, Bouhemadou A et al Chinese Journal Of Physics 55 977 (2017)
  24. Leineweber A, Hickel T et al Acta Materialia 140 433 (2017)
  25. Ma Ya, Duan D et al Phys. Chem. Chem. Phys. 19 27406 (2017)
  26. Pépin C M, Geneste G et al Science 357 382 (2017)
  27. Bazhanova Z G, Roizen V V, Oganov A R Uspekhi Fizicheskikh Nauk 187 1105 (2017)
  28. Woerner W R, Qian G-R et al Inorg. Chem. 55 3384 (2016)
  29. Caracas R Deep Earth Geophysical Monograph Series (2016) p. 55
  30. Liu J, Lin Ju-F et al Geophys. Res. Lett. 43 12,415 (2016)
  31. Liu Yu, Duan D et al Phys. Chem. Chem. Phys. 18 1516 (2016)
  32. Murphy C A Deep Earth Geophysical Monograph Series (2016) p. 253
  33. Chen B, Li J Deep Earth Geophysical Monograph Series (2016) p. 277
  34. Zhang Sh, Zhu L et al Inorg. Chem. 55 11434 (2016)
  35. Li Y, Vočadlo L et al J. Geophys. Res. Solid Earth 121 5828 (2016)
  36. Kuopanportti P, Hayward E et al Computational Materials Science 111 525 (2016)
  37. Litasov K D, Shatskiy A F Russian Geology And Geophysics 57 22 (2016)
  38. Raza Z, Shulumba N et al Phys. Rev. B 91 (21) (2015)
  39. Pépin Ch, Loubeyre P et al Proc Natl Acad Sci USA 112 7673 (2015)
  40. Struzhkin V V Physica C: Superconductivity And Its Applications 514 77 (2015)
  41. Litasov K D, Popov Z I et al Russian Geology And Geophysics 56 164 (2015)
  42. Sobolev N V, Dobretsov N L et al Russian Geology And Geophysics 56 1 (2015)
  43. Belashchenko D K Geochem. Int. 52 456 (2014)
  44. Fei Y, Brosh E Earth And Planetary Science Letters 408 155 (2014)
  45. Pépin Ch M, Dewaele A et al Phys. Rev. Lett. 113 (26) (2014)
  46. Revard B C, Tipton W W, Hennig R G Topics In Current Chemistry Vol. Prediction and Calculation of Crystal Structures345 Chapter 489 (2014) p. 181
  47. Belashchenko D K Phys.-Usp. 56 1176 (2013)
  48. Litasov K D, Sharygin I S et al J. Geophys. Res. Solid Earth 118 5274 (2013)

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