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

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Abstract

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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Acknowledgments

The authors gratefully acknowledge input provided by discussions with M.I. Baskes, D.F. Cowgill, S.M. Foiles, J. Griffin, C.D. Lorenz, M.G. Martin, T.K. Mattsson, S.L. Robinson, R.B. Schwarz, C.S. Snow, G.C. Story, and R.T. Walters. Sandia is a multiprogram laboratory operated by Sandia Corporation, a Lockheed Martin Company, for the United States Department of Energy’s National Nuclear Security Administration under Contract DE-AC04-94AL85000.

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Authors and Affiliations

  1. Mechanics of Materials Department, Sandia National Laboratories, Livermore, California, 94550, USA

    X.W. Zhou & J.A. Zimmerman

  2. Materials Chemistry Department, Sandia National Laboratories, Livermore, California, 94550, USA

    B.M. Wong

  3. Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario, Canada, L8S 4L7

    J.J. Hoyt

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  1. X.W. Zhou
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Correspondence to X.W. Zhou.

Appendix: High-Order Polynomial Palladium EAM Functions

Appendix: High-Order Polynomial Palladium EAM Functions

For easy use within our potential fitting program, the palladium EAM functions have been converted to high-order polynomial functions:

((A1))

where ˜ρ ≡ ρ/50.

((A2))

where

and ˜r ≡ r/5.

((A3))

Note that embedding energy is expressed in terms of ˜ρ ≡ ρ/50 and electron density and pair energy are expressed in terms of ˜r ≡ r/5. This is necessary to improve the precision required by the high order polynomial functions. Eqs. (A2) and (A3) are valid only within the cutoff distance rc,PdPd = 5.35 Å.

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Zhou, X., Zimmerman, J., Wong, B. et al. An embedded-atom method interatomic potential for Pd–H alloys. Journal of Materials Research 23, 704–718 (2008). https://doi.org/10.1557/JMR.2008.0090

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