Interatomic Potentials Transferability for Molecular Simulations: A Comparative Study for Platinum, Gold and Silver

Area of Science:

• Materials Science
• Computational Materials Science
• Condensed Matter Physics

Background:

• A universal interatomic potential for diverse materials and systems is currently unavailable.
• Accurate atomistic simulations rely on reliable interatomic potentials, but their transferability is often limited.
• Evaluating existing potentials is crucial for selecting appropriate models in nanoscale studies.

Purpose of the Study:

• To assess the transferability and accuracy of various embedded-atom-method (EAM) based interatomic potentials.
• To provide a comprehensive comparison of different force fields for platinum, gold, and silver.
• To guide researchers in selecting appropriate potentials for atomistic simulations across a range of temperatures.

Main Methods:

• Examined a series of EAM interatomic potentials for platinum, gold, and silver.
• Evaluated potential performance across a wide temperature range (100–1000 K).
• Utilized molecular dynamics simulations to test potentials for elemental, binary, and ternary compounds.

Main Results:

• Quantified the accuracy of studied potentials against experimental data.
• Assessed the predictive capability for elastic stiffness constants of single crystals.
• Determined the accuracy for bulk, shear, and Young's moduli of polycrystalline specimens.

Conclusions:

• This work offers a valuable resource for understanding interatomic potential transferability in nanoscale simulations.
• Results empower users to make informed decisions when selecting potentials for specific applications.
• The findings enhance confidence in atomistic simulation results by providing clear performance benchmarks.