Lattice Dynamical Investigation on the Diffusion of Hydrogen Isotopes in HfTi2

Authors

  • Lakshmi Balasubramanian  Department of Physics, Vivekanandha College of Arts & Sciences for Women, Namakkal- Tamilnadu - 637 205, India.
  • Arasavel Thangavel  Department of Physics, St. Joseph’s College (Autonomous), Tiruchirappalli, 620 002, India
  • Antony Muthaiyan  Department of Physics, Arul Anandar College, Karumathur, Madurai, 625514, India
  • Lawrence Nallathambi  Department of Physics, St. Joseph’s College (Autonomous), Tiruchirappalli, 620 002, India

Keywords:

HfTi2, eigen values, eigen vectors, mean square displacement, diffusion parameters, hydrogen isotopes, green function technique, scattering matrix formalism and reaction coordinates

Abstract

The Laves phases structure AB2 type intermetallic compound HfTi2 is accomplished of storing hydrogen and its isotopes. The eigen values and eigen vectors of the host system are computed using a Born-von Karman formalism. The mean square displacements of hydrogen isotope and its surrounding host crystal atoms are computed using scattering matrix formalism and green function method. Diffusion parameters of hydrogen isotopes are estimated using reaction coordinate approach incorporating the scattering matrix formalism and green function technique. The theoretically calculated results are comparable with the existing experimental results.

References

  1. Johnston, R.L. and R. Hoffmann, 1992. Structure bonding relationships in laves phases. Zeitschrift Anorganische Allgemeine Chemie, 616: 105-120.
  2. Modder, I.W. and H. Bakker, 1997. On quadruple defect formation in C15 laves phases.?? Phys. Status Solidi B, 199: 369-378.
  3. Kozhanov, V.N., A.V. Skripov and E.P. Romanov, 1998. Hydrogen in HfTi2 alloy: A formation of the hydrogen stabilized HfTi2Hx phase with the C15 types host lattice. J.s Alloys Compd., 269, 141-143.
  4. Eberle, U., G. Majer, A.V. Skripov and V.N. Kozhanov 2002. NMR studies of hydrogen diffusion in the hydrogen???stabilized laves phases compound C15-HfTi2Hx J. Phys.: Condens. Matter, 14:153-164.
  5. Majer, G., U. Eberle, F. Kimmerle, E.Stanik and S. Orimo, 2003. Hydrogen diffusion in metallic and nanostructured materials. Phys. B.: Condens. Matter, 328: 81-89.
  6. Liu, S.J., S.Q. Shi, H. Huang and C.H. Woo, 2002. Interatomic potentials and atomistic calculations of some metal hydride systems. J. Alloys Compd., 330-332: 64-69.
  7. Skripov, A.V., J. Combet, H. Grimm, R. Hempelmann and V.N. Kozhanov, 2000. Quasielastic neutron scattering study of H motion in the hydrogen ??? stabilized C15 type phases HfTi2Hx and ZrTi2Hx, J. Phys.: Condens. Matter, 12:3313-3324.
  8. Antony, M., N. Lawrence and R.J.B. Balaguru, 2014. Hydrogen diffusion in nanostructured HfTi2: A green???s function approach. Asian J. Applied Sci., 7(8): 705-712.
  9. Liang, S.H., Y. Dai, J.H. Li and B.X. Liu, 2010. Glass forming region of Cu-TI-HF ternary metal system derived from the n-body potential through molecular dynamics simulation. J. Phys. Chem. B, 114: 9540-9545.
  10. Cui, Y., J. Dai and B. Liu, 2010. Proposed truncated CU-HF tight-binding potential to study the crystal-to-amorphous phase transition. J. Applied Phys., Vol. 108. 10.1063/1.3477191.
  11. Maradudin, A.A., E.W. Montroll, C.H. Weiss and I.P. Ipatova, 1971. Theory of Lattice Dynamics in the Harmonic Approximation. Academic Press, New York, Page: 708.
  12. Kac, M. (1943). On the distribution of values of trigonometric sums with linearly independent frequencies. Am. J. Math. 65, 609.
  13. Slater, N.B., 1959. Theory of Unimolecular Reactions. Cornell University Press, New York, Pages: 230.
  14. Balaguru, R.J.B., N. Lawrence and S.A.C Raj, 2002. Lattice Instability of 2H-TaSe2. Int. J. Mod. Phys. B, 16: 4111-4125.

International Journal of Scientific Research in Science and Technology

Downloads

Published

2017-12-15

Issue

Volume 3, Issue 11, November-December-2017

Section

Research Articles

License

Copyright (c) IJSRST

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

How to Cite

[1]
Lakshmi Balasubramanian, Arasavel Thangavel, Antony Muthaiyan, Lawrence Nallathambi, " Lattice Dynamical Investigation on the Diffusion of Hydrogen Isotopes in HfTi2, International Journal of Scientific Research in Science and Technology(IJSRST), Online ISSN : 2395-602X, Print ISSN : 2395-6011, Volume 3, Issue 11, pp.310-315, November-December-2017.