Interatomic potentials for platinum

TL;DR

This paper introduces two new interatomic potentials for platinum, trained solely on first-principles data, which outperform existing models in accuracy and are suitable for future mixed-bonding system simulations.

Contribution

The authors develop and validate two novel platinum potentials in ADP and MT formats, trained exclusively on ab initio data, improving predictive accuracy over existing models.

Findings

ADP and MT potentials better match DFT and experimental data than previous models

Both potentials accurately predict properties of platinum

Potential applications include mixed-bonding metal-covalent systems

Abstract

We present two new interatomic potentials for platinum (Pt) in angular-dependent potential (ADP) and modified Tersoff (MT) formats. Both potentials have been trained on a reference database of first-principles calculations without using experimental data. The properties of Pt predicted by the ADP and MT potentials agree better with DFT calculations and experimental data than the potentials available in the literature. Future applications of the MT model to mixed-bonding metal-covalent systems are discussed.