An embedded atom model for Ga-Pd systems: From intermetallic crystals to liquid alloys

Area of Science:

• Materials Science
• Computational Materials Science
• Alloy Physics

Background:

• Accurate modeling of Gallium-Palladium (Ga-Pd) interactions is crucial for understanding intermetallic solids and liquid alloys.
• Existing models may not fully capture the complex behavior of Ga-Pd systems across different phases.

Purpose of the Study:

• To develop and validate an embedded atom model (EAM) potential for Ga-Pd interactions.
• To provide a reliable computational tool for simulating Ga-Pd intermetallic solids and liquid alloys.

Main Methods:

• Parameterization of the EAM potential using structural and mechanical properties of GaPd2.
• Benchmarking against various Ga_xPd_1-x phases and liquid alloy systems.
• Molecular dynamics simulations to characterize liquid models and alloy nanodroplets.

Main Results:

• The EAM potential demonstrated excellent agreement with experimental and DFT data for intermetallic solid structures and elastic moduli.
• Molecular dynamics simulations of liquid alloys showed good correlation with experimental and ab initio data.
• The model successfully elucidated diffusion kinetics in a Gallium-Pallium alloy nanodroplet.

Conclusions:

• The developed EAM potential is a robust tool for simulating Ga-Pd systems.
• This model facilitates the study of alloy properties, phase behavior, and kinetic processes.
• The EAM potential opens new avenues for designing and understanding Ga-Pd based materials.