Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0

Standard

Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K. / Sagatova, D. N.; Gavryushkin, P. N.; Sagatov, N. E. et al.

In: JETP Letters, Vol. 111, No. 3, 01.02.2020, p. 145-150.

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

Harvard

Sagatova, DN, Gavryushkin, PN, Sagatov, NE, Medrish, IV & Litasov, KD 2020, 'Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K', JETP Letters, vol. 111, no. 3, pp. 145-150. https://doi.org/10.1134/S0021364020030108

APA

Sagatova, D. N., Gavryushkin, P. N., Sagatov, N. E., Medrish, I. V., & Litasov, K. D. (2020). Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K. JETP Letters, 111(3), 145-150. https://doi.org/10.1134/S0021364020030108

Vancouver

Sagatova DN, Gavryushkin PN, Sagatov NE, Medrish IV, Litasov KD. Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K. JETP Letters. 2020 Feb 1;111(3):145-150. doi: 10.1134/S0021364020030108

Author

Sagatova, D. N. ; Gavryushkin, P. N. ; Sagatov, N. E. et al. / Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K. In: JETP Letters. 2020 ; Vol. 111, No. 3. pp. 145-150.

BibTeX

@article{a7d001102e444921b9c4733e53f02cc9,

title = "Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K",

abstract = "The stability of Fe4H, Fe2H, FeH, Fe3H5, FeH2, FeH3, FeH4, Fe3H13, FeH5, and FeH6 iron hydrides at temperatures of 0–5000 K and pressures of 100–400 GPa has been analyzed for the first time in the density functional theory using the lattice dynamics method in the quasiharmonic approximation, and the corresponding PT phase diagrams have been obtained. It has been found that heating expands a set of stable stoichiometric compounds, so that a number of structures metastable at room temperature are stabilized at temperatures above 1000 K. The topological analysis of structures of iron hydrides indicates that most of them belong to rare or unique topological types. An increase in the amount of hydrogen in a structure is accompanied by the reduction of the length of an H-H bond, which results in the formation of dumbbell-like hydrogen molecules H2 in FeHx structures with x > 6. However, these structures are thermodynamically unstable and decay into a mixture of FeH6 and solid H.",

author = "Sagatova, {D. N.} and Gavryushkin, {P. N.} and Sagatov, {N. E.} and Medrish, {I. V.} and Litasov, {K. D.}",

year = "2020",

month = feb,

day = "1",

doi = "10.1134/S0021364020030108",

language = "English",

volume = "111",

pages = "145--150",

journal = "JETP Letters",

issn = "0021-3640",

publisher = "MAIK NAUKA/INTERPERIODICA/SPRINGER",

number = "3",

}

RIS

TY - JOUR

T1 - Phase Diagrams of Iron Hydrides at Pressures of 100–400 GPa and Temperatures of 0–5000 K

AU - Sagatova, D. N.

AU - Gavryushkin, P. N.

AU - Sagatov, N. E.

AU - Medrish, I. V.

AU - Litasov, K. D.

PY - 2020/2/1

Y1 - 2020/2/1

N2 - The stability of Fe4H, Fe2H, FeH, Fe3H5, FeH2, FeH3, FeH4, Fe3H13, FeH5, and FeH6 iron hydrides at temperatures of 0–5000 K and pressures of 100–400 GPa has been analyzed for the first time in the density functional theory using the lattice dynamics method in the quasiharmonic approximation, and the corresponding PT phase diagrams have been obtained. It has been found that heating expands a set of stable stoichiometric compounds, so that a number of structures metastable at room temperature are stabilized at temperatures above 1000 K. The topological analysis of structures of iron hydrides indicates that most of them belong to rare or unique topological types. An increase in the amount of hydrogen in a structure is accompanied by the reduction of the length of an H-H bond, which results in the formation of dumbbell-like hydrogen molecules H2 in FeHx structures with x > 6. However, these structures are thermodynamically unstable and decay into a mixture of FeH6 and solid H.

AB - The stability of Fe4H, Fe2H, FeH, Fe3H5, FeH2, FeH3, FeH4, Fe3H13, FeH5, and FeH6 iron hydrides at temperatures of 0–5000 K and pressures of 100–400 GPa has been analyzed for the first time in the density functional theory using the lattice dynamics method in the quasiharmonic approximation, and the corresponding PT phase diagrams have been obtained. It has been found that heating expands a set of stable stoichiometric compounds, so that a number of structures metastable at room temperature are stabilized at temperatures above 1000 K. The topological analysis of structures of iron hydrides indicates that most of them belong to rare or unique topological types. An increase in the amount of hydrogen in a structure is accompanied by the reduction of the length of an H-H bond, which results in the formation of dumbbell-like hydrogen molecules H2 in FeHx structures with x > 6. However, these structures are thermodynamically unstable and decay into a mixture of FeH6 and solid H.

UR - http://www.scopus.com/inward/record.url?scp=85083568984&partnerID=8YFLogxK

U2 - 10.1134/S0021364020030108

DO - 10.1134/S0021364020030108

M3 - Article

AN - SCOPUS:85083568984

VL - 111

SP - 145

EP - 150

JO - JETP Letters

JF - JETP Letters

SN - 0021-3640

IS - 3

ER -

ID: 24162829