Hydrogen and Electric Field Effect on Iron Impurities Removal from Molten Zirconium

Abstract:

Hydrogen and iron diffusion coefficients in molten zirconium have been calculated using a molecular dynamics (МD) model. The molecular dynamics method using micro-canonical (NVT) ensemble was used to analyze iron and zirconium diffusion coefficient dependence on electric field intensity and the presence of hydrogen in the zirconium melt. Results obtained are compared to the literature data on impurity removal in plasma-arc zirconium melting in the presence of hydrogen as well as in electron-beam and vacuum-arc melting. The limiting stage of iron removal from the melt is established. The contribution of the electric field to iron removal is estimated. We carried out systematization of the D_H^Me data for Zr, Nb, and Ta. An Arrhenius equation analysis for D_H^Me and its extrapolation to the premelting zone taking into account the Gorsky effect was carried out too. The analysis enabled the estimation of D_H^Me for the temperature interval where experiment encounters difficulties.

• Periodical: Defect and Diffusion Forum (Volume 322)
• Pages: 175-183
• DOI: https://doi.org/10.4028/www.scientific.net/DDF.322.175
• Online since: March 2012
• Authors: E.A. Pastukhov, A.A. Vostrjakov, N.I. Sidorov, V.P. Chentsov
• Keywords: Amorphous Materials, Computer Simulation, Crystal Lattice, Diffusion, Hydrogen Mobility, Iron, Molecular Dynamic (MD), Radial Distribution Function, Short Order, Zirconium

References

[1] K. Mimura, S.W. Lee, M. Isshiki: Journal of Alloys and Compounds Vol. 221 (1995), p.267.

[2] K.A. Lindt, A.P. Muhachev, V.V. Shatalov, M.L. Kotsar: Voprosy Atomnoy Nauky i Tehniky (VANT). «Physics of radiation damages and radiation materiology» series. №2, (1999), p.3.

[3] V.M. Ajaja, P.N. Vjugov, S.D. Lavrinenko, et al: VANT № 6, (2002), p.95.

[4] V.M. Ajaja, Vjugov P.N., Lavrinenko S.D., et al: VANT № 5, (2000), p.3.

[5] P.N. Vygov, K. C Goncharov, V.A. Kuzmenko, et al in: Multielement activation analysis with the help of (p, n) reactions. (Kharkov: HFTI AN USSR), 1987, p.10.

[6] Y. Wang, J. Jiang, Z. Zhang, X. Bian: J. Mater. Sci. Technol., Vol. 17 Suppl. 1, (2001), p.174.

[7] T. Minegishi, T. Sakurai, S. Morozumis: J. of Materials Science Vol. 26, (1991), p.5473.

[8] A.A. Vostrjakov, N.A. Vatolin, O.A. Yesin, G.F. Konovalov: Izvestiya Akademii Nauk USSR, Metals, N6, (1965), p.58.

[9] L. Ver1et: Phys. Rev., Vol. 159, № 1, (1976), p.98.

[10] X.W. Zhou, H.N.G. Wadly, R.A. Johnson et al: Acta mater., № 49, (2001), p.1005.

[11] А.К. Rappe, C.J. Cascwit, К. S. Colwe11 et al: J. Am. Chem. Soc, Vol. 114, №25, (1992), p.10024.

[12] E.A. Pastukhov, N.A. Vatolin, V.L. Lisin, V.M. Denisov, S.V. Kachin in Diffraction studies of structure of high-temperature melts. Russian Academy of Sciences, Ural Division, Institute of Metallurgy, Ekaterinburg, (2003), p.351.

DOI: 10.1023/b:rjac.0000022461.30545.2b

[13] E.A. Pastukhov, A.A. Vostrjakov, N.I. Sidorov, V.P. Chentsov: Defect and Diffusion Forum Vols. 297-301 (2010) pp.193-196.

DOI: 10.4028/www.scientific.net/ddf.297-301.193

[14] A.A. Vostriakov, N.I. Sidorov, E.A. Pastukhov, V.L. Lisin: Russian Metallurgy (Metally), Vol. (2010), № 2, p.124.

[15] A.D. Pogrjabnjak, O.P. Kulmentjeva, V.S. Kshnjakin, et al: Physica I Himiya Pererabotki Materialov №2, (2002), p.40.

[16] V.P. Kuznetsov, R.G. Loginova, M.I. Ovsjanikov, V.V. Postnikov in Process of growth and structures of monocrystal semiconductors. (Novosibirsk, Nauka, part I), 1968), p.483.

[17] R.B. McLellan, W.A. Acta Metall: Vol. 21, № 181, (1973), р. 1397.

[18] E.G. Maksimov, O.A. Pankratov: UFN, Vol. 116, issue 3, (1975), p.385.

[19] K. Mimura, S.W. Lee, M. Isshiki: Journal of Aloys and Compounds Vol. 221, (1995), p.267.

[20] W. Luo, K. Ishikawa, K. Aoki: J. Alloys and Compounds Vol. 407 (2006), p.115.

[21] S.Q. Shi, X.Q. Ma, X.N. Jing, X.H. Guo, L.Q. Chen: The 18 th International Conference on Structural Mechanics in Reactor Technology (SMIRT) (2005), August 7-12, p.186.

[22] N.L. Peterson: Diffusion in refractory Metals. Research Corporation, March (1960).

[23] J. Volkl et all: Hydrogen Diffusion in Metals in: A.S. Novik et all: Diffusion in Solids N. Y., (1975), p.232.

[24] G. Cannelli, F.M. Mazzolai: Appl. Phys. № 1, (1973), p.111.

[25] E.M. Sacris, N.A. Parlee: Metallurgical Transaction Vol. 1, December (1970), p.3377.

[26] B.A. Kolbachev, A.A. Ilyin, V.A. Lavrenko et al: Hydride system. Handbook. М. Metallurgiya, (1992), p.352.

[27] E.A. Pastukhov, A.A. Vostrjakov, N.I. Sidorov, V.P. Chentsov: Defect and Diffusion Forum Vols. 297-301, (2010), p.193.

DOI: 10.4028/www.scientific.net/ddf.297-301.193

[28] B. Roux, H. Jaffrezic, A. Chevarier et all: Phys. Rev. issue B2, (1995), p.4162.

[29] A.A. Skovorda, A.V. Spitsin: Pisma v JETF Vol. 89, issue 10, (2009), p.589.

[30] E.G. Maximov, O.A. Pankratov: Uspehi Fizicheskih Nauk: Vol. 116, issue. 3, (1975), p.385.

[31] С.P. Flynn, A. M. Stoneham: Phys Rev В1, (1970), p.3966.

[32] A.A. Shmakov, R.N. Singh: Atomic Energy Vol. 85, №3, (1998), p.675.

[33] F.V. Filipovski, I.V. Narasenko: Materials Science, Vol. 30, N3, (1994), p.368.

[34] N.N. Belash, V.R. Tatarinov, N.A. Semenov: VANT, «Physics of radiation damages and radiation materiology» series. №4, (89) (2006), p.123.