Atomistic potentials for palladium–silver hydrides

  title={Atomistic potentials for palladium–silver hydrides},
  author={Lucas M Hale and Bryan M. Wong and Jonathan A. Zimmerman and X. Zhou},
  journal={Modelling and Simulation in Materials Science and Engineering},
  • L. HaleBryan M. Wong X. Zhou
  • Published 1 October 2012
  • Materials Science, Chemistry
  • Modelling and Simulation in Materials Science and Engineering
New embedded-atom method potentials for the ternary palladium–silver–hydrogen system are developed by extending a previously developed palladium–hydrogen potential. The ternary potentials accurately capture the heat of mixing and structural properties associated with solid solution alloys of palladium–silver. Stable hydrides are produced with properties that smoothly transition across the compositions. Additions of silver to palladium are predicted to alter the properties of the hydrides by… 

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