Journal of Hydrogen and New Energy (한국수소및신에너지학회논문집)

The Korean Hydrogen and New Energy Society (한국수소및신에너지학회)
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Numerical Study on Properties of Metals and Expansion of Metal Hydrides

금속의 특성 및 금속수소화물의 팽창에 관한 수치해석

  • Jung, Y.G. (School of Mechanical Engineering, Kumoh National University of Technology) ;
  • Park, K.S. (Dept. of MechMechanical Engineering and materials science)
  • 정영관 (국립금오공과대학교 기계공학부) ;
  • 박규섭 (횡빈국립대학 생산공학과)
  • Published : 2004.12.30
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Abstract

Numerical analysis, as EAM(Embedded Atom Method), in the atomic level is necessary to analyze the relation between the hydrogen and hydrogen absorption metals. EAM established on density functional theory was developed as a new means for calculating various properties and phenomena of realistic metal systems. In this study, we had constructed the EAM program from constitutive formulae and parameters of the hydrogen, nickel and palladium for the purpose of predicting the expansion behavior on hydrogen absorbing. In result, not only the ground state properties of metals but also lattice constants and the volume expansion ratio of metal hydrides show good agreement with Daw's data and experiment data.

Keywords

Acknowledgement

Supported by : 금오공과대학교

References

  1. Y.G.Jung, K.H.Kim, K.J.Lee: J. Korean Hydrogen Energy Soc, 12(2001), 121
  2. Ohno， Esfarjam， Kawazoe:' Computational Materials Science'， Springer, (1999)
  3. '組織形成科程の計算機シュミレーション',日本金屬學會シンぽジウム予稿,(1994)
  4. '計算機シュミレーションを用いた材料開發の基礎と応用",日本金屬學會seminar,(1998)
  5. S.M. Foiles, M.I. Baskes: Mater. Sci. Rep., 9, 251, (1993) https://doi.org/10.1016/0920-2307(93)90001-U
  6. R. Car, M. Parrinello: Phys. Rev. Lett. , 55-22, 2471, (1985) https://doi.org/10.1103/PhysRevLett.55.2471
  7. M. S. Daw, M. I. Baskes: Phys. Rev. Lett., 50, 1285, (1983) https://doi.org/10.1103/PhysRevLett.50.1285
  8. M.S. Daw, M.I. Baskes: Phys. Rev., B, 29-12, 6443, (1984)
  9. 鈴木哲史,大久保忠恒:材料,8(1997)，36
  10. S.M. Foiles, M.I. Baskes, C.F. Melius, M.S. Daw: J. of the Less-Commom Metals，130(1987),465 https://doi.org/10.1016/0022-5088(87)90144-5
  11. S.M. Foiles, M.I. Baskes, M.S. Daw: Phys. Rev. B, 33, 7983, (1986)
  12. 長岡洋介:“物質の量子力學”,岩波書店, (1995)
  13. J.H. Rose, J.R. Smith, F. Cuinea, J. Ferrante: Phys. Rev.,B,29-6, 2963, (1965)
  14. J.D. Rittner, S.M. Foiles, D.N. Seidman: Phys. Rev.,B, 50-16,12004, (1994)
  15. Press, Teukolsky, Vettering, Flannery: 'Numerical Reciples' , Cambridge, (1992)
  16. Y.G.Jung, K.H.Kim, K.J.Lee, Tran. Korean Hydrogen and New Energy Soc, Vol.14, No.3, 207(2003)
  17. F．A．Lewis，'The Palladium Hydrogen System'，Academic Press(1966)
  18. M.M. Woolfson, 'An Introduction to X-Ray Crystallography', Cambridge (1996)
  19. B.D. Cullity, S.R. Stock, 'Elements of X-Ray Diffraction', PrenticeHall(2001)