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.
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References
A. Drozdov, M. Eremets, I. Troyan, V. Ksenofontov, and S. Shylin, Nature 525, 73 (2015).
D. Duan, Y. Liu, F. Tian, D. Li, X. Huang, Z. Zhao, H. Yu, B. Liu, W. Tian, and T. Cui, Sci. Rep. 4, 6968 (2014).
E. Zurek and T. Bi, J. Chem. Phys. 150, 050901 (2019).
D. V. Semenok, A. G. Kvashnin, I. A. Kruglov, and A. R. Oganov, J. Phys. Chem. Lett. 9, 1920 (2018).
C. J. Pickard, I. Errea, and M. I. Eremets, Ann. Rev. Condens. Matt. Phys. 11, 57 (2019).
A. Drozdov, P. Kong, V. Minkov, S. Besedin, M. Kuzovnikov, S. Mozaffari, L. Balicas, F. Balakirev, D. Graf, and V. Prakapenka, Nature 569, 528 (2019).
H. Liu, I. I. Naumov, R. Hoffmann, N. Ashcroft, and R. J. Hemley, Proc. Natl. Acad. Sci. U. S. A. 114, 6990 (2017).
M. Somayazulu, M. Ahart, A. K. Mishra, Z. M. Geballe, M. Baldini, Y. Meng, V. V. Struzhkin, and R. J. Hemley, Phys. Rev. Lett. 122, 027001 (2019).
R. Xi, Y. Jing, J. Li, Y. Deng, X. Cao, and G. Yang, J. Phys. Chem. C 123, 24243 (2019).
L. Wang, D. Duan, H. Yu, H. Xie, X. Huang, Y. Ma, F. Tian, D. Li, B. Liu, and T. Cui, Inorg. Chem. 57, 181 (2017).
X.-H. Xiao, D.-F. Duan, Y.-B. Ma, H. Xie, H. Song, D. Li, F.-B. Tian, B.-B. Liu, H.-Y. Yu, and T. Cui, Front. Phys. 14, 43601 (2019).
Q. Zhuang, X. Jin, T. Cui, Y. Ma, Q. Lv, Y. Li, H. Zhang, X. Meng, and K. Bao, Inorg. Chem. 56, 3901 (2017).
A. G. Kvashnin, I. A. Kruglov, D. V. Semenok, and A. R. Oganov, J. Phys. Chem. C 122, 4731 (2018).
A. Majumdar, S. T. John, M. Wu, and Y. Yao, Phys. Rev. B 96, 201107 (2017).
N. Hirao, T. Kondo, E. Ohtani, K. Takemura, and T. Kikegawa, Geophys. Res. Lett. 31, L06616 (2004).
N. Skorodumova, R. Ahuja, and B. Johansson, Geophys. Res. Lett. 31, L08601 (2004).
Z. G. Bazhanova, A. R. Oganov, and O. Dzhanola, Phys. Usp. 55, 489 (2012).
F. Li, D. Wang, H. Du, D. Zhou, Y. Ma, and Y. Liu, RSC Adv. 7, 12570 (2017).
N. Zarifi, T. Bi, H. Liu, and E. Zurek, J. Phys. Chem. C 122, 24262 (2018).
S. Zhang, J. Lin, Y. Wang, G. Yang, A. Bergara, and Y. Ma, J. Phys. Chem. C 122, 12022 (2018).
C. J. Pickard and R. Needs, Phys. Rev. Lett. 97, 045504 (2006).
C. J. Pickard and R. Needs, J. Phys.: Condens. Matter 23, 053201 (2011).
G. Kresse and J. Furthmüller, Comput. Mater. Sci. 6, 15 (1996).
G. Kresse and J. Furthmüller, Phys. Rev. B 54, 11169 (1996).
G. Kresse and D. Joubert, Phys. Rev. B 59, 1758 (1999).
P. E. Blochl, Phys. Rev. B 50, 17953 (1994).
J. P. Perdew, K. Burke, and M. Ernzerhof, Phys. Rev. Lett. 77, 3865 (1996).
H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976).
A. Togo and I. Tanaka, Scr. Mater. 108, 1 (2015).
V. A. Blatov, A. P. Shevchenko, and D. M. Proserpio, Cryst. Growth Des. 14, 3576 (2014).
M. O’Keeffe, M. Peskov, S. Ramsden, and O. Yaghi, Acc. Chem. Res. 41, 1782 (2008).
E. Alexandrov, V. Blatov, A. Kochetkov, and D. Proserpio, Cryst. Eng. Comm. 13, 3947 (2011).
P. N. Gavryushkin, N. Sagatov, Z. I. Popov, A. Bekhtenova, T. M. Inerbaev, and K. D. Litasov, JETP Lett. 107, 379 (2018).
Z. I. Popov, K. D. Litasov, P. N. Gavryushkin, S. G. Ovchinnikov, and A. S. Fedorov, JETP Lett. 101, 371 (2015).
N. Sagatov, P. N. Gavryushkin, T. M. Inerbaev, and K. D. Litasov, RSC Adv. 9, 3577 (2019).
K. D. Litasov and A. F. Shatskiy, Russ. Geol. Geophys. 57, 22 (2016).
Z. Zhao, L. Liu, S. Zhang, T. Yu, F. Li, and G. Yang, RSC Adv. 7, 15986 (2017).
Acknowledgments
We are grateful to the Supercomputer Center, Novosibirsk State University, for access to the resources of the cluster.
Funding
This work was supported by the Russian Foundation for Basic Research, project no. 18-02-40137.This work was supported by the Russian Science Foundation (project no. 17-17-01177).
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Russian Text © The Author(s), 2020, published in Pis’ma v Zhurnal Eksperimental’noi i Teoreticheskoi Fiziki, 2020, Vol. 111, No. 3, pp. 160–165.
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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. Jetp Lett. 111, 145–150 (2020). https://doi.org/10.1134/S0021364020030108
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DOI: https://doi.org/10.1134/S0021364020030108