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

Published online by Cambridge University Press:  31 January 2011

X.W. Zhou ,
J.A. Zimmerman ,
B.M. Wong  and
J.J. Hoyt
X.W. Zhou*
Affiliation:
Mechanics of Materials Department, Sandia National Laboratories, Livermore, California 94550
J.A. Zimmerman
Affiliation:
Mechanics of Materials Department, Sandia National Laboratories, Livermore, California 94550
B.M. Wong
Affiliation:
Materials Chemistry Department, Sandia National Laboratories, Livermore, California 94550
J.J. Hoyt
Affiliation:
Department of Materials Science and Engineering, McMaster University, Hamilton, Ontario, Canada L8S 4L7
*
a)Address all correspondence to this author. e-mail: [email protected]
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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.

Keywords

HPdSimulation
Type
Articles
Information
Journal of Materials Research , Volume 23 , Issue 3 , March 2008 , pp. 704 - 718
Copyright
Copyright © Materials Research Society 2008

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