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An embedded-atom method interatomic potential for Pd–H alloys

  • X.W. Zhou (a1), J.A. Zimmerman (a1), B.M. Wong (a2) and J.J. Hoyt (a3)

Palladium hydrides have important applications. However, the complex Pd–H alloy system presents a formidable challenge to developing accurate computational models. In particular, the separation of a Pd–H system to dilute (α) and concentrated (β) phases is a central phenomenon, but the capability of interatomic potentials to display this phase miscibility gap has been lacking. We have extended an existing palladium embedded-atom method potential to construct a new Pd–H embedded-atom method potential by normalizing the elemental embedding energy and electron density functions. The developed Pd–H potential reasonably well predicts the lattice constants, cohesive energies, and elastic constants for palladium, hydrogen, and PdHx phases with a variety of compositions. It ensures the correct hydrogen interstitial sites within the hydrides and predicts the phase miscibility gap. Preliminary molecular dynamics simulations using this potential show the correct phase stability, hydrogen diffusion mechanism, and mechanical response of the Pd–H system.

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1R. Lasser Tritium and Helium-3 in Metals, Vol. 9, Springer-VerlagBerlin1989

5W.M. Mueller , J.P. Blackledge , G.G. Libowitz : Metal Hydrides Academic PressNew York1968

6Y. Fukai The Metal-Hydrogen System, Vol. 21, Springer-VerlagBerlin1993

7R. Povel , K. Feucht , W. Gelse , G. Withalm : Hydrogen fuel for motorcars. Interdiscip. Sci. Rev. 14(4), 3651989

8M.S. Ortman , L.K. Heung , A. Nobile , R.L. Rabun : Tritium processing at the Savannah River site—Present and future. J. Vac. Sci. Technol., A 8(3), 28811990

9L.K. Heung : Heat transfer and kinetics of a metal hydride reactor. Z. Phys. Chem. Neue Folge 164, 14151989

11V.I. Anisimkin , I.M. Kotelyanskii , P. Verardi , E. Verona : Elastic properties of thin film palladium for surface-acoustic-wave (SAW) sensors. Sens. Actuators, B 23(2–3), 2031995

12L.A. Nygren , R.G. Leisure : Elastic constants of α′-Phase PdHx over the temperature range 4–300 K. Phys. Rev. B 37(11), 64821988

13D.K. Hsu , R.G. Leisure : Elastic constants of palladium and β-phase palladium hydride between 4 and 300 K. Phys. Rev. B 20(4), 13391979

14A.A. Lucas : Helium in metals. Phys. B + C (Amsterdam) .127(1–3), 2251984

15S. Thiebaut , B. Decamps , J.M. Penisson , B. Limacher , A.P. Guegan : TEM study of the aging of palladium-based alloys during tritium storage. J. Nucl. Mater. 277(2–3), 2172000

18S.H. Goods , S.E. Guthrie : Mechanical properties of palladium and palladium hydride. Scripta Metall. Mater. 26, 5611992

19R.T. Walters , M.W. Lee : 2 plateaus for palladium hydride and the effect of helium from tritium decay on the desorption plateau pressure for palladium tritide. Mater. Char. 27(3), 1571991

20G. Andreasen , A. Visintin , R.C. Salvarezza , W.E. Triaca , A.J. Arvia : Hydrogen induced deformation of metals followed by in situ scanning tunneling microscopy, palladium electrolytic hydrogen charging and discharging in alkaline solution. Langmuir 15(1), 11999

21M.S. Daw , M.I. Baskes : Embedded atom method—Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 29(12), 64431984

22M.S. Daw , M.I. Baskes : Semiempirical quantum mechanical calculations of hydrogen embrittlement in metals. Phys. Rev. Lett. 50(17), 12851983

23S.M. Foiles , M.I. Baskes , M.S. Daw : Embedded atom method functions for the fcc metals Cu, Ag, Au, Ni, Pd, Pt, and their alloys. Phys. Rev. B 33(12), 79831986

24W. Zhong , Y.S. Li , D. Tomanek : Effect of adsorbates on surface phonon modes—H on Pd(001) and Pd(110). Phys. Rev. B 44(23), 130531991

25R.J. Wolf , M.W. Lee , R.C. Davis , P.J. Fay , J.R. Ray : Pressure–composition isotherms for palladium hydride. Phys. Rev. B 48(17), 124151993

26R.J. Wolf , K.A. Mansour , M.W. Lee , J.R. Ray : Temperature dependence of elastic constants of embedded-atom models of palladium. Phys. Rev. B 46(13), 80271992

28X.W. Zhou , H.N.G. Wadley , R.A. Johnson , D.J. Larson , N. Tabat , A. Cerezo , A.K. Petford-Long , G.D.W. Smith , P.H. Clifton , R.L. Martens , T.F. Kelly : Atomic scale structure of sputtered metal multilayers. Acta Mater. 49(19), 40052001

29W. Zou , H.N.G. Wadley , X.W. Zhou , R.A. Johnson , D. Brownell : Surfactant mediated growth of giant magnetoresistance multilayers. Phys. Rev. B 64(17), 1744182001

30M. Ruda , D. Farkas , J. Abriata : Embedded atom interatomic potentials for hydrogen in metals and intermetallic alloys. Phys. Rev. B 54(14), 97651996

31X.W. Zhou , R.A. Johnson , H.N.G. Wadley : Misfit energy increasing dislocations in vapor deposited CoFe/NiFe multilayers. Phys. Rev. B 69(14), 1441132004

32S.M. Foiles , J.J. Hoyt Computer Simulation of Bubble Growth in Metals Due to He Sandia National Laboratories2001

33J.H. Rose , J.R. Smith , F. Guinea , J. Ferrante : Universal features of the equation of state of metals. Phys. Rev. B 29(6), 29631984

34J.A. Zimmerman Computer Simulation of Boundary Effects on Bubble Growth in Metals Due to He Sandia National Laboratories2003

36R.A. Johnson : Alloy models with the embedded atom method. Phys. Rev. B 39(17), 125541989

37S.M. Foiles : Application of the embedded atom method to liquid transition metals. Phys. Rev. B 32(6), 34091985

38M.W. Finnis , J.E. Sinclair : A simple empirical N body potential for transition metals. Philos. Mag. A 50(1), 451984

41R.B. Schwarz , H.T. Bach , U. Harms , D. Tuggle : Elastic properties of Pd–hydrogen, Pd–deuterium, and Pd–tritium single crystals. Acta Mater. 53(3), 5692005

44R. Caputo , A. Alavi : Where do the H atoms reside in PdHx systems? Mol. Phys. 101(11), 17812003

46Y. Sakamoto , K. Yuwasa , K. Hirayama : X-ray investigation of the absorption of hydrogen by several palladium and nickel solid solution alloys. J. Less-Comm. Metals 88, 1151982

47Y. Fukai , H. Sugimoto : Diffusion of hydrogen in metals. Adv. Phys. 34(2), 2631985

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