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 decreasing the miscibility gap and increasing the likelihood of hydrogen atoms occupying tetrahedral interstitial sites over octahedral interstitial sites.
Modelling Simul. Mater. Sci. Eng.
- Pub Date:
- June 2013
- Condensed Matter - Materials Science;
- Condensed Matter - Other Condensed Matter;
- Physics - Computational Physics
- Accepted by Modelling and Simulation in Materials Science and Engineering