| Abstract Scope |
Pentlandite is the primary source of nickel, a critical metal used in catalysts, rechargeable batteries, and high-performance alloys, and commonly occurs with platinum group element (PGE) minerals in layered mafic intrusions such as the Bushveld Complex. This study investigates the structural and physical properties of bulk and surface pentlandite using a combination of atomistic simulations and density functional theory (DFT). Interatomic potentials were developed and parameterized using experimental and DFT data. Their accuracy was evaluated by comparing calculated lattice parameters, interatomic distances, and elastic properties with available experimental and DFT results, showing good agreement. Molecular dynamics simulations were further employed to investigate the high-temperature behavior of pentlandite and reproduce temperature induced phase transformations. The validated empirical potentials provide a computationally efficient framework for modelling large scale pentlandite systems, including nanocrystals and surfaces, enabling investigations of structural stability, surface reactivity, and thermodynamic properties that are computationally impractical using first principles methods. |