Share This Article:

MD Simulated Microstructure of Liquid Sodium Alloyed with Lead

Full-Text HTML Download Download as PDF (Size:2001KB) PP. 556-567
DOI: 10.4236/msa.2014.58058    2,067 Downloads   2,710 Views   Citations

ABSTRACT

The results of molecular-dynamics (MD) simulation are obtained for structural and thermodynamic properties of the molten system, Na1-xPbx (x ≤ 0.1), at 698 K in the model of nearly free electronic gas (NFE approximation). The all numerical experiments are carried out by unified procedure: 1) equilibrating the MD cell 1 ps; 2) calculating partial radial distribution functions gab(r) in 1, 5, and 10 ps; 3) data handling for calculating other characteristics. It follows from this that lead impurity in liquid sodium at concentration in the range of 1% - 10% is characterized by micro-heterogenetic structure in the form of cluster compounds with variable composition. Just therefore the sodium alloys, Na-MIV, with four-group elements of Periodic table have no eutectic in this range of additive concentrations. This eutectic is needed for modifying sodium coolant of the fast nuclear reactor. Therefore it is reasonable to find an alternative alloy of sodium with additive from adjacent groups which has a eutectic in this range of concentrations, for example, the eutectic, Na0.929Tl0.071, with melting point of 64°C. The modified sodium coolant by isotope, 205Tl, can appear attractive for inhibiting the chemical activity of sodium just as the lead alloyed one.

Cite this paper

Shimkevich, I. and Shimkevich, A. (2014) MD Simulated Microstructure of Liquid Sodium Alloyed with Lead. Materials Sciences and Applications, 5, 556-567. doi: 10.4236/msa.2014.58058.

References

[1] Hoshino, K. and Young, W.H. (1981) On the Entropy of Mixing of the Liquid Na-Pb Alloy. Journal of Physics F: Metal Physics, 11, L7.
http://dx.doi.org/10.1088/0305-4608/11/1/002
[2] Matsunaga, S., Ishigura, T. and Tamaki, S. (1983) Thermodynamic Properties of Liquid Na-Pb Alloys. Journal of Physics F: Metal Physics, 13, 587.
http://dx.doi.org/10.1088/0305-4608/13/3/009
[3] Van der Lugt, W. (1991) Zintl Ions as Structural Units in Liquid Alloys. Physica Scripta, 39, 372.
http://dx.doi.org/10.1088/0031-8949/1991/T39/059
[4] Reijers, H.T.J. and Van der Lugt, W. (1990) Molecular-Dynamics Study of Liquid NaPb, KPb, RbPb, and CsPb Alloys. Physical Review B, 42, 3395.
http://dx.doi.org/10.1103/PhysRevB.42.3395
[5] Senda, Y., Shimojo, F. and Hoshino, K. (1999) The Origin of the First Sharp Diffraction Peak in Liquid Na-Pb Alloys: Ab Iinitio Molecular-Dynamics Simulations. Journal of Physics: Condensed Matter, 11, 2199.
http://dx.doi.org/10.1088/0953-8984/11/10/007
[6] Thakur, A., Negi, N.S. and Ahluwalia, P.K. (2005) Electrical Resistively of NaPb Compound-Forming Liquid Alloy Using Ab Initio Pseudo Potentials. Pramana-Journal of Physics, 65, 349.
http://dx.doi.org/10.1007/BF02898622
[7] Subbotin, V.I., et al. (2002) Liquid-Metal Coolants for Nuclear Power. Atomic Energy, 92, 31.
http://dx.doi.org/10.1023/A:1015050512710
[8] Shimkevich, A.L. and Shimkevich, I.Yu. (2011) Molecular Dynamics Simulation of the Clustering of Minor Lead Additives in Liquid Sodium. Journal of Metallurgy, 2011, Article ID: 890321.
http://dx.doi.org/10.1155/2011/890321
[9] Shimkevich, A.L. (2008) The Composition Principles for Designing Nuclear-Reactor Materials. N.N. PonomarevStepnoi Edition, IzdAt, Moscow.
[10] Kolokol, A.S., Shimkevich, А.L. and Shimkevich, I.Yu. (2008) On Composition Converting Liquid Metal Alloys. Journal of Physics: Conference Series, 98, Article ID: 042021.
[11] Tegze, M. and Hafner, J. (1989) Electron Structure of Metallic and Semiconducting Alkali-Metal-Lead Compound. Physical Review B, 39, 8263-8274.
http://dx.doi.org/10.1103/PhysRevB.39.8263
[12] Young, W.H. (1992) Structural and Thermodynamic Properties of NFE Liquid Metals and Binary Alloys. Reports on Progress in Physics, 55, 1769-863.
[13] Hafner, J., Pasturel, A. and Hicter, P. (1984) Simple Model for the Structure and Thermodynamics of Liquid Alloys with Strong Chemical Interactions. II. Chemical Order and Packing Constraints. Journal of Physics F: Metal Physics, 14, 2279.
[14] Saxena, N.S., et al. (1988) Phonon Dispersion in a Metallic Glass. Physical Review B, 38, 8093-8096.
[15] Ichimaru, S. and Utsumi, K. (1981) Analytic Expression for the Dielectric Screening Function of Strongly Coupled Electron Liquids at Metallic and Lower Densities. Physical Review B, 24, 7385-7388.
[16] Dzugutov, M., Larsson, K.E. and Ebbsjo, I. (1988) Pair Potential in Liquid Lead. Physical Review A, 38, 3609-3617.
[17] Dharma-Wardana, M.W.C., Aers, G.C., Jacobs, P.W.M., Rycerz, Z.A. and Larsson, K.E. (1988) Interionic Potentials, Pseudo Potentials and the Structure Factor of Liquid Lead. Physical Review A, 37, 4500-4503.
[18] Heine, V. and Abarenkov, I. (1964) A New Method for the Electronic Structure of Metals. Philosophical Magazine, 9, 451-465.
[19] Shaw, R.W. (1968) Optimum Form of a Modified Heine-Abarenkov Model Potential for the Theory of Simple Metals. Physical Review, 174, 769-781.
[20] Fiolhais, C., Perdew, J.P., Armster, S.Q., MacLaren, J.M. and Brajczewska, M. (1995) Dominant Density Parameters and Local Pseudo Potentials for Simple Metals. Physical Review B, 51, 14001-14011.
[21] Hesson, J.C., Shimotake, H. and Tralmer, J.M. (1968) Densities of Molten Sodium-Lead and Sodium-Bismuth Alloys. Journal of Metals, 20, 6.
[22] McAlister, S.P. (1972) The Compressibility of Liquid Sodium Alloys. Philosophical Magazine, 26, 853-863.
http://dx.doi.org/10.1080/14786437208226961
[23] Busse-Machukas, V.B. and Morachevsky, A.G. (1986) Density of Liquid Alloys for Systems of Lead-Sodium and Lead-Potassium. Color Metallurgy, N4, 33.
[24] Matsunaga, S. and Tamaki, S. (1983) Compound-Forming Effect in the Resistivity of Liquid Na-Pb Alloys. Journal of the Physical Society of Japan, 52, 1725-1729.
http://dx.doi.org/10.1143/JPSJ.52.1725
[25] Lamprecht, G.J., Dicks, L. and Crowther, P. (1968) The Pb-Na Phase Diagram. The Journal of Chemical Physics, 72, 1439-1441.
[26] Hansen, M. (1958) Constitution of Binary Alloys. 2nd Edition, McGraw-Hill, New York.
[27] Hubberstey, P. and Pulham, R.J. (1972) The Sodium-Lead Phase Diagram. Journal of the Chemical Society, Dalton Transactions, N7, 819-821.
http://dx.doi.org/10.1039/dt9720000819
[28] Mathewson, C.H. (1906) Metallographische Mitteilung aus dem Institut fur Anorganische Chemie der Universitut Guttingen. XXXIV. Natrium-Blei, Natrium-Kadmium, Natrium-Wismut und Natrium-Antimonlegierungen. Zeitschrift für Anorganische und Allgemeine Chemie, 50, 171-198.
[29] Hubberstey, P. and Pulham, R.J. (1974) Solubility of Tin and Germanium in Liquid Sodium: The Sodium-Tin Partial Phase Diagram. Journal of the Chemical Society, Dalton Transactions, N14, 1541-1544.
http://dx.doi.org/10.1039/dt9740001541
[30] Grube, G. and Schmidt, A. (1936) The Na-Tl Phase Diagram. Zeitschrift für Elektrochemie, 42, 201-209.
[31] http://en.wikipedia.org/wiki/Thallium
[32] Guberman, D.E. (2010) Mineral Commodity Summaries 2010: Thallium. United States Geological Survey, 2010-05-13.
[33] (1976) Tables of Physical Constants, Handbook. I.K. Kikoin Edition, AtomIzdat, Мoscow.
[34] Longson, B. and Thorley, A.W. (1970) Solubility of Carbon in Sodium. Journal of Applied Chemistry, 20, 372-379.
http://dx.doi.org/10.1002/jctb.5010201203
[35] Hubberstey, P. and Castleman, A.W. (1972) Thermodynamic Properties of Solutions of Group IV Metals Dissolved in Liquid Sodium: I. Sodium-Lead and Sodium-Germanium Solutions. Journal of the Electrochemical Society, 119, 963-966.
http://dx.doi.org/10.1149/1.2404377

  
comments powered by Disqus

Copyright © 2018 by authors and Scientific Research Publishing Inc.

Creative Commons License

This work and the related PDF file are licensed under a Creative Commons Attribution 4.0 International License.