New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon-nitrogen isomorphism in Fe-compounds

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New high-pressure phases of Fe₇N₃ and Fe₇C₃ stable at Earth's core conditions: evidences for carbon-nitrogen isomorphism in Fe-compounds. / Sagatov, Nursultan ; Gavryushkin, Pavel N.; Inerbaev, Talgat M. et al.

In: RSC Advances, Vol. 9, No. 7, 29.01.2019, p. 3577-3581.

Research output: Contribution to journal › Article › peer-review

BibTeX

@article{f1ac91a366094462ba5b35e28a4c899b,

title = "New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon-nitrogen isomorphism in Fe-compounds",

abstract = "We carried out ab initio calculations on the crystal structure prediction and determination of P-T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3. Two new isostructural phases Fe7N3-C2/m and Fe7C3-C2/m which are dynamically and thermodynamically stable under the Earth's core conditions were predicted. The Fe7C3-C2/m phase stabilizes preferentially to the known h-Fe7C3 at 253-344 GPa in the temperature range of 0-5000 K, and the Fe7N3-C2/m stabilizes preferentially relative to the β-Fe7N3-at ∼305 GPa over the entire temperature range. This indicate that carbon and nitrogen can mutually coexist and replace each other in the Earth's and other planetary cores similarly to low pressure phases of the same compounds.",

keywords = "CRYSTAL-STRUCTURE PREDICTION, TOTAL-ENERGY CALCULATIONS, EQUATION-OF-STATE, IRON NITRIDES, CARBIDE, GPA",

author = "Nursultan Sagatov and Gavryushkin, {Pavel N.} and Inerbaev, {Talgat M.} and Litasov, {Konstantin D.}",

note = "We thank Prof Chris Pickard for his help with AIRSS code. We are grateful to the Supercomputer Center, Novosibirsk State University, for access to the resources of the cluster. This work was supported by the Russian Science Foundation (project no. 17-17-01177).",

year = "2019",

month = jan,

day = "29",

doi = "10.1039/c8ra09942a",

language = "English",

volume = "9",

pages = "3577--3581",

journal = "RSC Advances",

issn = "2046-2069",

publisher = "ROYAL SOC CHEMISTRY",

number = "7",

}

RIS

TY - JOUR

T1 - New high-pressure phases of Fe7N3 and Fe7C3 stable at Earth's core conditions: evidences for carbon-nitrogen isomorphism in Fe-compounds

AU - Sagatov, Nursultan

AU - Gavryushkin, Pavel N.

AU - Inerbaev, Talgat M.

AU - Litasov, Konstantin D.

N1 - We thank Prof Chris Pickard for his help with AIRSS code. We are grateful to the Supercomputer Center, Novosibirsk State University, for access to the resources of the cluster. This work was supported by the Russian Science Foundation (project no. 17-17-01177).

PY - 2019/1/29

Y1 - 2019/1/29

N2 - We carried out ab initio calculations on the crystal structure prediction and determination of P-T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3. Two new isostructural phases Fe7N3-C2/m and Fe7C3-C2/m which are dynamically and thermodynamically stable under the Earth's core conditions were predicted. The Fe7C3-C2/m phase stabilizes preferentially to the known h-Fe7C3 at 253-344 GPa in the temperature range of 0-5000 K, and the Fe7N3-C2/m stabilizes preferentially relative to the β-Fe7N3-at ∼305 GPa over the entire temperature range. This indicate that carbon and nitrogen can mutually coexist and replace each other in the Earth's and other planetary cores similarly to low pressure phases of the same compounds.

AB - We carried out ab initio calculations on the crystal structure prediction and determination of P-T diagrams within the quasi-harmonic approximation for Fe7N3 and Fe7C3. Two new isostructural phases Fe7N3-C2/m and Fe7C3-C2/m which are dynamically and thermodynamically stable under the Earth's core conditions were predicted. The Fe7C3-C2/m phase stabilizes preferentially to the known h-Fe7C3 at 253-344 GPa in the temperature range of 0-5000 K, and the Fe7N3-C2/m stabilizes preferentially relative to the β-Fe7N3-at ∼305 GPa over the entire temperature range. This indicate that carbon and nitrogen can mutually coexist and replace each other in the Earth's and other planetary cores similarly to low pressure phases of the same compounds.

KW - CRYSTAL-STRUCTURE PREDICTION

KW - TOTAL-ENERGY CALCULATIONS

KW - EQUATION-OF-STATE

KW - IRON NITRIDES

KW - CARBIDE

KW - GPA

UR - http://www.scopus.com/inward/record.url?scp=85061086894&partnerID=8YFLogxK

U2 - 10.1039/c8ra09942a

DO - 10.1039/c8ra09942a

M3 - Article

C2 - 35518092

AN - SCOPUS:85061086894

VL - 9

SP - 3577

EP - 3581

JO - RSC Advances

JF - RSC Advances

SN - 2046-2069

IS - 7

ER -

ID: 18488291