10.25950/C577C984
Zhou, Xiaowang
Xiaowang
Zhou
0000-0001-5489-6509
Zimmerman, Jonathan
Jonathan
Zimmerman
Wong, Bryan
Bryan
Wong
0000-0002-3477-8043
Hoyt, Jeffrey
Jeffrey
Hoyt
EAM potential (LAMMPS cubic hermite tabulation) for the Pd-H system developed by Zhou et al. (2008) v000
OpenKIM
2018
Software
OpenKIM
Model
MO_114797992931_000
Ellad B. Tadmor
OpenKIM
2018
MO_114797992931_000
EAM_Dynamo_ZhouZimmermanWong_2008_PdH__MO_114797992931_000
https://openkim.org/cite/MO_114797992931_000
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.