Interatomic potentials for platinum

TL;DR

This work develops two first-principles-trained Pt interatomic potentials, ADP and MT, and demonstrates their superior accuracy over existing EAMs across lattice, defect, surface, and vibrational properties relative to DFT and experiment. By using a comprehensive DFT database and consistent benchmarking, the authors show that both potentials substantially improve predictive capability, with MT offering a valuable avenue for modeling mixed bonding systems despite higher computational cost. The results highlight MT's potential to fill gaps between metallic and covalent descriptions, enabling large-scale simulations of Pt and Pt-based interfaces and compounds. Overall, the work provides robust, transferable tools for Pt that enhance predictive simulations in catalysis, materials science, and device applications.

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.

Figures (6)

• Figure 1: Hydrostatic pressure as a function of volumetric strain for Pt obtained by experimental measurements by Matsui et al. Matsui:2009aa and Zha et al. Zha:2008aa in comparison with DFT calculations and predictions of interatomic potentials: (a) potentials developed in this work and (b) EAM1 Zhou2004a and EAM2 OBrien:2018aa potentials.
• Figure 2: Phonon dispersion relations for Pt obtained by experimental measurements dutton1972crystal in comparison with DFT calculations and predictions of interatomic potentials: (a) potentials developed in this work and (b) EAM1 Zhou2004a and EAM2 OBrien:2018aa potentials.
• Figure 3: Linear coefficient of thermal expansion of Pt relative to room temperature (293 K) obtained by experimental measurements Expansion in comparison with DFT calculations and predictions of interatomic potentials: (a) potentials developed in this work and (b) EAM1 Zhou2004a and EAM2 OBrien:2018aa potentials. Each curve ends at the melting point predicted by the respective potential.
• Figure 4: Vacancy migration energy in Pt obtained by DFT calculations in comparison with (a) potentials developed in this work and (b) EAM1 Zhou2004a and EAM2 OBrien:2018aa potentials.
• Figure 5: Generalized stacking (GSF) fault energy as a function of displacement in Pt obtained by DFT calculations in comparison with interatomic potentials.