Development of a ReaxFF potential for Au–Pd

Abstract

The bimetallic alloys often outperform their single-component counterparts due to synergistic effects. Being widely known, the Au–Pd alloy is a promising candidate for the novel heterogeneous nanocatalysts. Rational design of such systems requires theoretical simulations under ambient conditions. Ab initio quantum-mechanical calculations employ the density functional theory (DFT) and are limited to the systems with few tens of atoms and short timescales. The alternative solution implies development of reliable atomistic potentials. Among different approaches ReaxFF combines chemical accuracy and low computational costs. However, the development of a new potential is a problem without unique solution and thus requires accurate validation criteria. In this work we construct ReaxFF potential for the Au–Pd system based on ab initio DFT calculations for bulk structures, slabs and nanoparticles with different stoichiometry. The validation was performed with molecular dynamics and Monte-Carlo calculations. We present several optimal parametrizations that describe experimental bulk mechanical and thermal properties, atomic order-disorder phase transition temperatures and the resulting ordered crystal structures.