On equilibrium vacancy concentration in iron-hydrogen alloys

D. A. Mirzaev   ; A. A. Mirzoev   ; K. Yu. Okishev   ; A. D. Shaburov   ; G. E. Ruzanova   ; A. V. Ursaeva

Vestnik Ûžno-Uralʹskogo gosudarstvennogo universiteta. Seriâ, Matematika, mehanika, fizika, no. 6 (2012), pp. 97-104

Résumé

The authors developed a statistic theory of solid iron-hydrogen alloys considering interaction of hydrogen with the vacancies for improving A. A. Smirnov’s theory. The authors estimated the energy of formation of the complexes with different number of hydrogen atoms “from the first principles”. They gave the quantitative evaluation of concentration of such complexes depending on the temperature and influence of mutual interaction of the vacancies with hydrogen on their equilibrium concentration.

Détail

Mots-clés : iron
Keywords: hydrogen, vacancy, first principle calculations, vacancy concentration.

Bibliographie

[1] Ryabov R. A., Geld P. V., “On the question of formation mechanism of flakes”, Metally, 1975, no. 6, 114–116 (in Russ.)

[2] F. Besenbacher, S. M. Myers, P. Nordlander, J. K. Nørskov, “Multiple hydrogen occupancy of vacancies in $\mathrm{Fe}$”, J. Appl. Phys., 61:5 (1987), 1788–1794 | DOI

[3] V. G. Gavriljuk, V. N. Bugaev, Yu. N. Petrov et al., “Hydrogen-induced equilibrium vacancies in FCC iron-base alloys”, Scripta Materialia, 34:6 (1996), 903–907 | DOI

[4] Y. Fukai, “Formation of superabundant vacancies in $\mathrm{M}$-$\mathrm{H}$ alloys and some of its consequences: a review”, Journal of Alloys and Compounds, 356–357 (2003), 263–269 | DOI

[5] Y. Tateyama, T. Ohno, “Stability and clusterization of hydrogen-vacancy complexes in $\alpha$-$\mathrm{Fe}$: an ab initio study”, Phys. Rev. B, 67 (2003), 174105, 10 pp. | DOI

[6] W. A. Counts, C. Wolverton, R. Gibala, “First-principles energetics of hydrogen traps in $\alpha$-$\mathrm{Fe}$: point defects”, Acta Mat., 58:14 (2010), 4730–4741 | DOI

[7] J. Mao, Thermodynamics of Hydrogen and Vacancies in Metals, A Thesis Submitted in Partial Fulfillment of the Requirements for the Degree Doctor of Philosophy, Houston, 2002

[8] Y. Fukai, N. Okuma, “Evidence of copious vacancy formation in $\mathrm{Ni}$ and $\mathrm{Pd}$ under a high hydrogen pressure”, Jap. J. Appl. Phys., 32.2:9A (1993), L1256–L1259 | DOI

[9] M. Iwamoto, Y. Fukai, “Superabundant vacancy formation in iron under high hydrogen pressures: thermal desorption spectroscopy”, Mater. Trans. JIM, 40:7 (1999), 606–611 | DOI

[10] Smirnov A. A., “Theory of vacancies in interstitial alloys”, Ukrainian Journal of Physics. (Russ. Ed.), 37:8 (1992), 1188–1211 (in Russ.)

[11] Y. Fukai, Y. Kurokawa, H. Hiraoka, “Superabundant vacancy formation and its consequences in metal-hydrogen alloys”, J. Jap. Inst. Metals, 61:8 (1997), 663–670

[12] D. E. Jiang, E. A. Carter, “Diffusion of interstitial hydrogen into and through BCC $\mathrm{Fe}$ from first principles”, Phys. Rev. B, 70 (2004), 064102 | DOI

[13] L. De Schepper, D. Segers, L. Dorikens-Vanpraet et al., “Positron Annihilation on Pure and Carbon-Doped $\alpha$-Iron in Thermal Equilibrium”, Phys. Rev. B, 27:9 (1983), 5257–5269 | DOI

[14] H. Ullmaier (ed.), Atomic Defects in Metals, Landolt–Börnstein — Group III Condensed Matter, 25, Springer-Verlag, 1991, 128 pp. | DOI

[15] A. Seeger, “Lattice vacancies in high-purity $\alpha$-iron”, Physica Status Solidi (a), 167:2 (1998), 289–311 | 3.0.CO;2-V class='badge bg-secondary rounded-pill ref-badge extid-badge'>DOI

[16] O. Seydel, G. Frohberg, H. Wever, “Quenching-in of vacancies in pure $\alpha$-iron”, Physica Status Solidi (a), 144:1 (1994), 69–79 | DOI

[17] Shtremel M. A., Strength of alloys, v. I, Lattice defects, MISIS, M., 1999, 384 pp.