Abstract
In this paper, we have studied the impact of the pressure on the magnetic, elastic, and mechanical properties of the cobalt Co and cobalt hydride CoH using the full-potential linearized augmented plane wave (FPLAPW) method within the generalized gradient approximation (GGA). The obtained results show an excellent agreement with the available experimental and theoretical data at zero pressure, whereas for pressures up to 20 GPa, the results obtained are considered the first quantitative theoretical prediction for cobalt and cobalt hydride. The calculated electronic properties and spin magnetic moment proved that the metallic and ferromagnetic aspects are preserved for both Co and CoH under different pressure values. Moreover, the results achieved for the elastic constants Cij and the mechanical properties (bulk modulus B, shear modulus G, Young’s modulus Y, and Poisson’s ratio ν) verified that studied systems are mechanically stable under the tested pressure range. Besides, the discussed results reveal the enhancement in the ductility for both Co and CoH with increasing pressure.
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Setten, M., de Wijs, G.A., et al.: Phys. Rev. B. 76(7), 075125 (2007). https://doi.org/10.1103/PhysRevB.76.075125
Lee, H., Choi, W.I., Nguyen, M.C., Cha, M., Moon, E., Ihm, J.: Ab initio study of dihydrogen binding in metal-decorated polyacetylene for hydrogen storage. Phys. Rev. B. 76(19), 195110 (2007). https://doi.org/10.1103/PhysRevB.76.195110
Yang, F.H., Yang, R.T.: Ab initio molecular orbital study of adsorption of atomic hydrogen on graphite: insight into hydrogen storage in carbon nanotubes. Carbon. 40(3), 437–444 (2002). https://doi.org/10.1016/S0008-6223(01)00199-3
Banerjee, P., Das, G.P.: 3d-transition metal induced enhancement of molecular hydrogen adsorption on Mg (0001) surface: an Ab-initio study. Journal of Rheology. 1731(1), 080028 (2016). https://doi.org/10.1063/1.4947906
Varunaa, R., Ravindran, P.: Potential hydrogen storage materials from metal decorated 2D-C2N: an ab initio study. Phys. Chem. Chem. Phys. 21(45), 25311–25322 (2019). https://doi.org/10.1039/C9CP05105H
Garrier, S., Chaise, A., Rango, P., Marty, P., Delhomme, B., Fruchart, D., Miraglia, S.: MgH2 intermediate scale tank tests under various experimental conditions. Int. J. of Hydrogen Energy. 36(16), 9719–9726 (2011). https://doi.org/10.1016/j.ijhydene.2011.05.017
Liu, Y., Zou, J., Zeng, X., Ding, W.: Study on hydrogen storage properties of Mg–X (X = Fe, Co, V) nano-alloys co-precipitated from solution. RSC Adv. 5(10), 7687–7696 (2015). https://doi.org/10.1039/C4RA12977F
Wang, Y., Lü, S., Zhou, Z., Zhou, W., Guo, J., Lan, Z.: Effect of transition metal on the hydrogen storage properties of Mg–Al alloy. J. Mater. Sci. 52, 2392–2399 (2017). https://doi.org/10.1007/s10853-016-0533-0
Kittel, C.: Introduction to solid state physics, 5th edn. Wiley Eastern Ltd (1976)
Dudnikov, V.A., Orlov, Y.S., Gavrilkin, S.Y., Gorev, M.V., Vereshchagin, S.N., Solovyov, L.A., Perov, N.S., Ovchinnikov, S.G.: Effect of Gd and Sr ordering in A sites of doped Gd0.2Sr0.8CoO3−δ perovskite on its structural, magnetic, and thermodynamic properties. J. Phys. Chem. C. 120(25), 13443–13449 (2016). https://doi.org/10.1021/acs.jpcc.6b04810
Knyazev, Y.V., Kazak, N.V., Platunov, M.S., Ivanova, N.B., Bezmaternykh, L.N., Arauzo, A., Bartolomé, J., Ovchinnikov, S.G.: Disorder- and correlation-induced charge carriers localization in oxyborate MgFeBO4, Mg0.5Co0.5FeBO4, CoFeBO4 single crystals. J. Alloys. Compd. 642, 232–237 (2015). https://doi.org/10.1016/j.jallcom.2015.04.056
Men’shikov, V.V., Rudenko, V.V., Tugarinov, V.I., Vorotynov, A.M., Ovchinnikov, S.G.: Uniaxial magnetic anisotropy of rhombohedral CoCO3 crystals at T = 0 K. Phys. Solid State. 56(3), 468–472 (2014). https://doi.org/10.1134/S1063783414030196
Kazak, N.V., Ivanova, N.B., Rudenko, V.V., Vasil’ev, A.D., Velikanov, D.A., Ovchinnikov, S.G.: Low-field magnetization of ludwigites Co3O2BO3 and Co3 − x Fe x O2BO3 (x ≈ 0.14). Phys. Solid State. 51(5), 966–969 (2009). https://doi.org/10.1134/S1063783409050138
Najarzadegan, M., Karimzadeh, F., Salimijazi, H.R., Adhami, S.: The effect of reduction process parameters on magnetic and structural properties of SmCo/Co nanocomposites. J. Supercond. Nov. Magn. 33(3), 783–793 (2020). https://doi.org/10.1007/s10948-019-05257-8
Ivanova, N.B., Kazak, N.V., Michel, C.R., Balaev, A.D., Ovchinnikov, S.G.: Low-temperature magnetic behavior of the rare-earth cobaltites GdCoO3 and SmCoO3. Phys. Solid State. 49(11), 2126–2131 (2007). https://doi.org/10.1134/S1063783407110182
Orlov, Y.S., Solovyov, L.A., Dudnikov, V.A., Fedorov, A.S., Kuzubov, A.A., Kazak, N.V., Voronov, V.N., Vereshchagin, S.N., Shishkina, N.N., Perov, N.S., Lamonova, K.V., Babkin, R.Y., Pashkevich, Y.G., Anshits, A.G., Ovchinnikov, S.G.: Structural properties and high-temperature spin and electronic transitions in GdCoO3: experiment and theory. Phys. Rev. B. 88(23), 235105 (2013). https://doi.org/10.1103/PhysRevB.88.235105
Dudnikov, V.A., Orlov, Y.S., Kazak, N.V., Fedorov, A.S., Solov’yov, L.A., Vereshchagin, S.N., Burkov, A.T., Novikov, S.V., Ovchinnikov, S.G.: Thermoelectric properties and stability of the Re0.2Sr0.8CoO3-δ (Re = Gd, Dy) complex cobalt oxides in the temperature range of 300–800°K. Ceram. Int. 45(5), 5553–5558 (2019). https://doi.org/10.1016/j.ceramint.2018.12.013
Knyazev, Y.V., Kazak, N.V., Nazarenko, I.I., Sofronova, S.N., Rostovtsev, N.D., Bartolome, J., Arauzo, A., Ovchinnikov, S.G.: Effect of magnetic frustrations on magnetism of the Fe3BO5 and Co3BO5 ludwigites. J. Magn. Magn. Mater. 474, 493–500 (2019). https://doi.org/10.1016/j.jmmm.2018.10.126
Hsu, H.S., Chang, Y.Y., Chin, Y.Y., Lin, H.J., Chen, C.T., Sun, S.J., Zharkov, S.M., Lin, C.R., Ovchinnikov, S.G.: Exchange bias in graphitic C/Co composites. Carbon. 114, 642–648 (2017). https://doi.org/10.1016/j.carbon.2016.12.060
Kazak, N.V., Platunov, M.S., Knyazev, Y.V., Ivanova, N.B., Zubavichus, Y.V., Veligzhanin, A.A., Vasiliev, A.D., Bezmaternykh, L.N., Bayukov, O.A., Arauzo, A., Bartolomé, J., Lamonova, K.V., Ovchinnikov, S.G.: Crystal and local atomic structure of MgFeBO4, Mg0.5 Co0.5 FeBO4 and CoFeBO4: effects of Co substitution. Phys. Status. Solidi. B. 252(10), 2245–2258 (2015). https://doi.org/10.1002/pssb.201552143
Cui, Z., Bai, K., Wang, X., Li, E., Zheng, J.: Electronic, magnetism, and optical properties of transition metals adsorbed g-GaN. Physica E. 118, 113871 (2020). https://doi.org/10.1016/j.physe.2019.113871
Manjunatha, M., Reddy, G.S., Mallikarjunaiah, K.J., Damle, R., Ramesh, K.P.: Determination of phase composition of cobalt nanoparticles using 59Co internal field nuclear magnetic resonance. J. Supercond. Nov. Magn. 32(10), 3201–3209 (2019). https://doi.org/10.1007/s10948-019-5083-7
Andreev, A.S., Lacaillerie, J.B.E., Lapina, O.B., Gerashenko, A.: Thermal stability and hcp–fcc allotropic transformation in supported Co metal catalysts probed near operando by ferromagnetic NMR. Phys. Chem. Chem. Phys. 17(22), 14598–14604 (2015). https://doi.org/10.1039/C4CP05327C
Fujihisa, H., Takemura, K.: Equation of state of cobalt up to 79GPa. Phys. Rev. B. 54(1), 5–7 (1996). https://doi.org/10.1103/PhysRevB.54.5
Giber, J., Drube, R., Dose, V.: Critical point energies in hcp and fcc cobalt from appearance potential spectra. Appl. Phys. A. 52(2), 167–170 (1991). https://doi.org/10.1007/BF00323736
Paduani, C.: Band structure and Fermi surfaces of alternate structural phases of Co and Rh. Solid State Commun. 152(1), 28–33 (2012). https://doi.org/10.1016/j.ssc.2011.10.015
Min, B. I., Oguchi, T., Freeman,A. J.: Structural, electronic, and magnetic properties of Co: evidence for magnetism-stabilizing structure. Phys. Rev. B. 33 (11), 7852–7854(1986). https://doi.org/10.1103/PhysRevB.33.7852
Moruzzi, V.L., Marcus, P.M., Schwarz, K., Mohn, P.: Ferromagnetic phases of bcc and fcc Fe, Co, and Ni. Phys. Rev. B. 34(3), 1784–1791 (1986). https://doi.org/10.1103/PhysRevB.34.1784
Zener, C.: In: Rudman, R.I., Stringer, P.S., Jaffee, J. (eds.) Phase stability in metals and alloys, pp. 31–33. McGraw-Hill, New York (1967)
Uhl, M., Kübler, J.: Exchange-coupled spin-fluctuation theory: application to Fe, Co, and Ni. Phys. Rev. Lett. 77(2), 334–337 (1996)
Söderlind, P., Ahuja, R., Eriksson, O., Wills, J.M., Johansson, B., et al.: Phys. Rev. B. 50(9), 5918–5927 (1994). https://doi.org/10.1103/PhysRevB.50.5918
Yoo, C.S., Söderlind, P., Cynn, H.: The phase diagram of cobalt at high pressure and temperature: the stability of γ (fcc)-cobalt and new ε′ (dhcp)-cobalt. J. Phys. Condens. Matter. 10(20), L311–L318 (1998). https://doi.org/10.1088/0953-8984/10/20/001
Wells, A.F.: Structural inorganic chemistry, pp. 346–351. Oxford Univ. Press, New York (1991)
Belash, I.T., Malyshev, V.Y., Ponomarev, B.K., Ponyatovskii, E.G., Sokolov, A.Y.: Magnetism of cobalt hydrides. Sov. Phys. Solid State. 28, 741 (1986)
Ponyatovsky, E.G., Antonv, V.E., Belash, I.T.: In: Prokhorov, A.M., Prokhorov, A.S. (eds.) Problems in solid state physics, p. 109. Mir, Moscow (1984)
Fedotov, V.K., Antonov, V.E., Antonova, T.E., Bokhenkov, E.L., Dorner, B., Grosse, G., Wagner, F.E.: Atomic ordering in the hcp cobalt hydrides and deuterides. J. Alloys Compd. 291(1–2), 1–7 (1999). https://doi.org/10.1016/S0925-8388(99)00229-7
Fukai, Y., Yokota, S., Yanagawa, J.: The phase diagram and superabundant vacancy formation in Co–H alloys. J. Alloys Compd. 407(1–2), 16–24 (2006). https://doi.org/10.1016/j.jallcom.2005.06.016
Antonov, V.E., Antonova, T.E., Fedotov, V.K., Hansen, T., Kolesnikov, A.I., Ivanov, A.S.: Neutron scattering studies of γ-CoH. J. Alloys Compd. 404-406, 73–76 (2005). https://doi.org/10.1016/j.jallcom.2004.11.107
Ishimatsu, N., Shichijo, T., Matsushima, Y., Maruyama, H., Matsuura, Y., Tsumuraya, T., Shishidou, T., Oguchi, T., Kawamura, N., Mizumaki, M., Matsuoka, T., Takemura, K.: Hydrogen-induced modification of the electronic structure and magnetic states in Fe, Co, and Ni monohydrides. Phys. Rev. B. 86(10), 104430 (2012). https://doi.org/10.1103/PhysRevB.86.104430
Kuzovnikov, M.A., Tkacz, M.: High pressure studies of cobalt–hydrogen system by X-ray diffraction. J. Alloys Compd. 650, 884–886 (2015). https://doi.org/10.1016/j.jallcom.2015.08.062
Wang, L., Duan, D., Yu, H., Xie, H., Huang, X., Tian, F., Liu, B., Cui, T.: High-pressure formation of cobalt polyhydrides: a first-principle study. Inorg. Chem. 57(1), 181–186 (2018). https://doi.org/10.1021/acs.inorgchem.7b02371
Antonov, V.E., Belash, I.T., Malyshev, V.Y., Ponyatovskii, E.G.: New high-pressure phase in the cobalt-hydrogen system. Dokl. Akad. Nauk SSSR. 272, 1152–1147 (1983)
Antonov, V.E., Antonova, T.E., Baier, M., Grosse, G., Wagner, F.E.: On the isomorphous phase transformation in the solid f.c.c. solutions ConH at high pressures. J. Alloys. Compd. 239(2), 198–202 (1996). https://doi.org/10.1016/0925-8388(96)02188-3
Riane, R., Abdiche, A., Hamerelaine, L., Guemmou, M., Ouaini, N., Matar, S.F.: Ab initio investigations of the electronic and magnetic structures of CoH and CoH2. Solid State Sci. 22(8), 77–81 (2013). https://doi.org/10.1016/j.solidstatesciences.2013.05.010
Gordon, I.E., Roy, R.J., Bernath, P.F.: Near infrared emission spectra of CoH and CoD. J. Mol. Spectrosc. 237, 11(1), –18 (2006). Get. https://doi.org/10.1016/j.jms.2006.02.011
Uribe, E.A., Daza, M.C., Villaveces, J.L.: CoHn (n = 1–3): classical and non-classical cobalt polyhydride. Chem. Phys. Lett. 490(4–6), 143–147 (2010). https://doi.org/10.1016/j.cplett.2010.03.049
Belova, M.P., Isaevab, E.I., Vekilova, Y.K.: Ab initio lattice dynamics of CoH and NiH. J. Alloys Compd. 509(2), 857–859 (2011). https://doi.org/10.1016/j.jallcom.2010.09.164
Bidai, K., Ameri, M., Ameri, I., Bensaid, D., Slamani, A., Zaoui, A., Aldouri, Y.: Structural, mechanical and thermodynamic properties under pressure effect of rubidium telluride: first principal calculation. Arch. Metall. Mater. 62(2), 865–871 (2017). https://doi.org/10.1515/amm-2017-0127
Tracy, C.L., Park, S., Rittman, D.R., Zinkle, S.J., Bei, H., Lang, M., Ewing, R.C., Mao, W.L.: High-pressure synthesis of a hexagonal close-packed phase of the high entropy alloy CrMnFeCoNi. Nature communication. 8, 15634 (2017). https://doi.org/10.1038/ncomms15634
Tambe, M.J., Bonini, N., Marzari, N.: Bulk aluminum at high pressure: a first-principles study. Phys. Rev. B. 77(17), 172102 (2008). https://doi.org/10.1103/PhysRevB.77.172102
Jafari, M., Jahandoost, A., Vaezzadeh, M., Zarifi, N.: Effect of pressure on the electronic structure of hcp titanium. Condens. Matter Phys. 14(2), 1–7 (2011). https://doi.org/10.5488/CMP.14.23601
Lizárraga, R., Pan, F., Bergqvist, L., Holmström, E., Gercsi, Z., Vitos, L.: First principles theory of the hcp-fcc phase transition in cobalt. Sci. Rep. 7, 3778 (2017). https://doi.org/10.1038/s41598-017-03877-5
Dreizler, R.M., Gross, E.K.U.: Density-Functional Theory. Springer, New York (1995)
Schwarz, K., Blaha, P.: Solid-state calculations using WIEN2K. Comput. Mater. Sci. 28(2), 259–273 (2003). https://doi.org/10.1016/S0927-0256(03)00112-5
Schwarz, K.: DFT calculations of solids with LAPW and WIEN2k. J. Solid State Chem. 176(2), 319–328 (2003). https://doi.org/10.1016/S0022-4596(03)00213-5
Savrasov, S.Y., Savrasov, D.: Full-potential linear-muffin-tin-orbital method for calculating total energies and forces. Phys. Rev. B. 46(19), 12181–12195 (1992). https://doi.org/10.1103/PhysRevB.46.12196
Savrasov, S.Y.: Linear-response theory and lattice dynamics: a muffin-tin-orbital approach. Phys. Rev. B. 54(23), 16470–16486 (1996). https://doi.org/10.1103/PhysRevB.54.16470
Perdew, J.P., Wang, Y.: Pair-distribution function and its coupling-constant average for the spin-polarized electron gas. Phys. Rev. B. 46(20), 12947–12954 (1992). https://doi.org/10.1103/PhysRevB.46.12947
Jamal M.: Hex-elastic, http://ww w.wien2k.at/reg. user/unsupported/cubic-elast / (2012)
Stadler, R., Wolf, W., Podloucky, R., Kresse, G., Furthmller, J., Hafner, J.: Ab initio calculations of the cohesive, elastic, and dynamical properties of CoSi2 by pseudopotential and all-electron techniques. Phys. Rev. B. 54(3), 1729–1734 (1996). https://doi.org/10.1103/PhysRevB.54.1729
Murnaghan, F.B.: The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. 30(9), 244–247 (1944). https://doi.org/10.1073/pnas.30.9.244
Neumann, G.S., Stixrude, L., Cohen, R.E.: First-principles elastic constants for the hcp transition metals Fe, Co, and Re at high-pressure. Phys. Rev. B. 60(2), 791–799 (1999). https://doi.org/10.1103/PhysRevB.60.791
Beck, P.A.: Electronic structure and alloy chemistry of the transition elements. Interscience Publishers (Wiley Eds.), New York.140 (356), 653 (1963)
Westbrook, J. H.: Intermetallic compounds, Huntington, N.Y.:R.E. Krieger Pub. Co. (1977)
Wang, M., Binns, J., Donnely, M.E., Alvarez, M.P., Simpson, P.D., Howie, R.T.: High pressure synthesis and stability of cobalt hydrides. J. Chem. Phys. 148(14), 144310 (2018). https://doi.org/10.1063/1.5026535
Schober, R., Dederichs, H.: Elastic, piezoelectric, pyroelectric, piezooptic, electrooptic constants and nonlinear dielectric susceptibilities of crystals, Hellwege KH, Hellwege AW (Eds.), Landolt-Börnstein, New Series III, Vol. 11a (1979)
Merabet, N., Riane, R., Abdiche, A.: First-principle calculation of structural, mechanical, electronic and magnetic properties of cobalt sub hydrides Co2H and Co3H. J. Material. Sci. Eng. 7(3), (2018). https://doi.org/10.4172/2169-0022.1000463
Myers, H.P., Sucksmith, W.: The spontaneous magnetization of cobalt. Proc. R. Soc. 207(1091), 427–428 (1951). https://doi.org/10.1098/rspa.1951.0132
Born, M., Huang, K.: Dynamical theory of crystal lattices. Oxford Classic Texts in the Physical Sciences (Clarendon, Oxford, 1956)
Mouhat, F., Coudert, F.X.: Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B. 90(22), 224104 (2014). https://doi.org/10.1103/PhysRevB.90.224104
Brazhkin, V.V.: High-pressure synthesized materials: treasures and hints. High-Pressure Res. 27(3), 333–351 (2007). https://doi.org/10.1080/08957950701546956
Reuss, A., Angew, Z.: Computation of the yield point of mixed crystals due to hiring for single crystals. Math. Phys. 9, 49–58 (1929)
Gilman, J.J.: Electronic basis of the strength of materials. Cambridge University Press. (2003)
Hill, R.: The elastic behavior of a crystalline aggregate. Proc. Phys. Soc. 65(5), 349–354 (1952). https://doi.org/10.1088/0370-1298/65/5/307/pdf
Westbrook, J.H., Fleischeir, R.L.: Intermetallic Compounds: Principle and Practice, Volume I: Principles, John Wiley and Sons Ltd, 195–210 (1995)
Pugh, S.F.: Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. Philos. Mag. 45(367), 823–843 (1954). https://doi.org/10.1080/14786440808520496
Mayer, B., Anton, H., Bott, E., Methfesse, M., Sticht, J., Harris, J., Schmidt, P.C.: Ab-initio calculation of the elastic constants and thermal expansion coefficients of Laves phases. Intermetallics. 11(1), 23–32 (2003). https://doi.org/10.1016/S0966-9795(02)00127-9
Frantsevich, I. N., Voronov, F.F., Bokuta, S.A.: Elastic Constants and Elastic Moduli of Metals and Insulators Handbook, Frantsevich, I.N., Ed.; NaukovaDumka: Kiev, Ukraine, 60–180(1983)
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The author S. Bin Omran acknowledges the financial support of Research Supporting project number (RSP-2020-82), at King Saud University, Riyadh, Saudi Arabia
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Merabet, N., Abdiche, A., Riane, R. et al. The Implications of Pressure on Electronic, Magnetic, Mechanical, and Elastic Properties of Cobalt and Cobalt Hydride: DFT Calculation. J Supercond Nov Magn 33, 3451–3461 (2020). https://doi.org/10.1007/s10948-020-05575-2
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DOI: https://doi.org/10.1007/s10948-020-05575-2