Development of physics based analytical interatomic potential for palladium-hydride.

Area of Science:

• Materials Science
• Computational Materials Science
• Physical Chemistry

Background:

• Palladium hydride (Pd-H) research is crucial for industrial applications.
• Modeling the complex Pd-H alloy system, especially the phase miscibility gap, is challenging.
• Existing computational models for Pd-H often lack accuracy.

Purpose of the Study:

• To develop a new, accurate Embedded Atom Method (EAM) interatomic potential for palladium hydride.
• To enable comprehensive mathematical modeling of the Pd-H system.
• To improve the prediction of critical properties like the phase miscibility gap.

Main Methods:

• Development of a novel EAM interatomic potential for palladium hydride.
• Utilizing molecular dynamics simulations to test the potential.
• Comparing simulation results with experimental data for validation.

Main Results:

• The new EAM potential accurately predicts lattice constants, cohesive energy, bulk modulus, and elastic constants.
• Stable alloy crystal structures were correctly identified.
• The phase miscibility gap for the Pd-H system was accurately reproduced, outperforming previous potentials.

Conclusions:

• The developed EAM potential provides a reliable and accurate model for palladium hydride.
• This potential facilitates further computational studies of the Pd-H system.
• It overcomes limitations of previous models in predicting the phase miscibility gap.