TY  - JOUR
AU  - Zhang, Chaonan
AU  - Fuller, Robert
AU  - Hijazi, Iyad
PY  - 2021
DA  - 2021/01/25
TI  - Quaternary Hydrides Pd<sub>1-y-z</sub>Ag<sub>y</sub>Cu<sub>z</sub>H<sub>x</sub> Embedded Atom Method Potentials for Hydrogen Energy Applications
JO  - Journal of Energy and Power Technology
SP  - 006
VL  - 03
IS  - 01
AB  - The Pd-H system has attracted extensive attention. Pd can absorb considerable amount of H at room temperature, this ability is reversible, so it is suitable for multiple energy applications. Pd-Ag alloys possess higher H permeability, solubility and narrower miscibility gap with better mechanical properties than pure Pd, but sulfur poisoning remains an issue. Pd-Cu alloys have excellent resistance to sulfur and carbon monoxide poisoning and hydrogen embrittlement, good mechanical properties, and broader temperature working environments over pure Pd, but relatively lower hydrogen permeability and solubility than pure Pd and Pd-Ag alloys. This suggests that alloying Pd with Ag and Cu to create Pd-Ag-Cu ternary alloys can optimize the overall performance and substantially lowers the cost. Thus, in this paper, we provide the first embedded atom method potentials for the quaternary hydrides Pd1-y-zAgyCuzHx. The fully analytical potentials are fitted utilizing the central atom method without performing time-consuming molecular dynamics simulations.
SN  - 2690-1692
UR  - https://doi.org/10.21926/jept.2101006
DO  - 10.21926/jept.2101006
ID  - Zhang2021
ER  -